We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce electronegativity and the theory of hard and soft acids and bases. We will also present a general introduction to the Fukui functions, and their relation with nucleophilicity and electrophilicity, with an emphasis towards the importance of these concepts for (...) chemical reactivity. (shrink)

The core structures of d 111 ¢ screw dislocations in bcc metals are studied using density functional theory in the local-density approximation. For Mo and Fe, direct calculations of the core structures show the cores to be symmetric with respect to 180° rotations around an axis perpendicular to the dislocation line. The magnetic moment in the Fe core is shown to be reduced relative to the bulk value. Calculations of n surfaces and the elastic constants B (...) , C ' and c 44 are reported for Fe and all group VB and VIB metals. Using a criterion suggested by Vitek and Duesbery the calculations point to symmetric core structures for all the studied metals. (shrink)

Hydrogen activation on the (100) surface of MoS2 structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of hydrogen; that is, an H2 molecule dissociates on an MoS2 catalyst surface into two hydrogen atoms, which react further with the catalyst surface under formation of either one Mo-H and one (...) S-H (heterolytic) or of two S-H surface groups (homolytic). Our results favor the heterolytic adsorption of hydrogen. Ni- and Co-promoted MoS2 have been considered to investigate the secondary promotional effect on the H2 dissociation. The authors observed a negative secondary promotional influence on the H2 dissociation in the case of Ni-promoted MoS2, whereas Co shows a positive effect. (shrink)

An equation proposed by Levy, Perdew and Sahni (Phys. Rev. A 30:2745, 1984) is an orbital-free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how this equation could be extended to yield a formulation for a general fermionic distribution of charge and spin. This analysis starts at the level of single electrons and with the question, how spin actually comes into a charge distribution in a (...) non-relativistic model. To this end we present a space-time model of extended electrons, which is formulated in terms of geometric algebra. Wave properties of the electron are referred to mass density oscillations. We provide a comprehensive and non-statistical interpretation of wavefunctions, referring them to mass density components and internal field components. It is shown that these wavefunctions comply with the Schrödinger equation, for the free electron as well as for the electron in electrostatic and vector potentials. Spin-properties of the electron are referred to intrinsic field components and it is established that a measurement of spin in an external field yields exactly two possible results. However, it is also established that the spin of free electrons is isotropic, and that spin-dynamics of single electrons can be described by a modified Landau-Lifshitz equation. The model agrees with the results of standard theory concerning the hydrogen atom. Finally, we analyze many-electron systems and derive a set of coupled equations suitable to characterize the system without any reference to single electron states. The model is expected to have the greatest impact in condensed matter theory, where it allows to describe an N-electron system by a many-electron wavefunction Ψ of four, instead of 3N variables. The many-body aspect of a system is in this case encoded in a bivector potential. (shrink)

Douglas Hartree and Hilleth Thomas were graduate students together at Cambridge University in the mid-1920s. Each developed an important approximation method to calculate the electronic structure of atoms. Each went on to make significant contributions to numerical analysis and to the development of scientific computing. Their early efforts were fused in the mid-1960s with the development of an approach to the many-particle problem in quantum mechanics called density functional theory. This paper discusses the experiences which led Hartree (...) and Thomas to their approximations, outlines the similarities in their subsequent careers, and highlights the essential role their work played in the foundational papers of modern density functional theory. (shrink)

The theoretical solid-state physicist Walter Kohn was awarded one-half of the 1998 Nobel Prize in Chemistry for his mid-1960s creation of an approach to the many-particle problem in quantum mechanics called density functional theory (DFT). In its exact form, DFT establishes that the total charge density of any system of electrons and nuclei provides all the information needed for a complete description of that system. This was a breakthrough for the study of atoms, molecules, gases, liquids, (...) and solids. Before DFT, it was thought that knowledge of the vastly more complicated many-electron wave function was essential for a complete description of such systems. Today, 50 years after its introduction, DFT (in one of its approximate forms) is the method of choice used by most scientists to calculate the physical properties of materials of all kinds. In this paper, I present a biographical essay of Kohn’s educational experiences and professional career up to and including the creation of DFT. My account begins with Kohn’s student years in Austria, England, and Canada during World War II and continues with his graduate and postgraduate training at Harvard University and Niels Bohr’s Institute for Theoretical Physics in Copenhagen. I then study the research choices he made during the first 10 years of his career (when he was a faculty member at the Carnegie Institute of Technology and a frequent visitor to the Bell Telephone Laboratories) in the context of the theoretical solid-state physics agenda of the late 1950s and early 1960s. Subsequent sections discuss his move to the University of California, San Diego, identify the research issue which led directly to DFT, and analyze the two foundational papers of the theory. The paper concludes with an explanation of how the chemists came to award “their” Nobel Prize to the physicist Kohn and a discussion of why he was unusually well suited to create the theory in the first place. (shrink)

The human brain shows neuroplastic adaptations induced by motor skill training. However, the description of the plastic architecture of the whole-brain network in resting-state is still limited. In the present study, we aimed to detect how motor training affected the density distribution of whole-brain resting-state functional connectivity (FC) brain in fast-ball student-athletes using resting-state functional magnetic resonance imaging (fMRI) data of student-athletes (SA), and non-athlete healthy controls (NC). The voxel-wise data-driven graph theory approach, namely global (...) class='Hi'>functional connectivity density (gFCD) mapping was applied. The results showed that the SA group exhibited significantly decreased gFCD in brain regions centered at left triangular part of inferior frontal gyrus (IFG), extending to opercular part of left IFG and middle frontal gyrus (MFG) compared with NC group. The findings supported the idea of an increased neural efficiency of athletes’ brain in the brain regions associated with attentional-motor modulation and executive control. Furthermore, the behavioral results demonstrated that in the SA group, faster executive control reaction time was associated with smaller gFCD values in left IFG. The findings implied that the motor skill training would decrease the numbers of FC in IFG to accelerate the execution control with high attentional demands, and focus the attention to the target detection the athletes are interested in. (shrink)

What is the quantum state of the universe? Although there have been several interesting suggestions, the question remains open. In this paper, I consider a natural choice for the universal quantum state arising from the Past Hypothesis, a boundary condition that accounts for the time-asymmetry of the universe. The natural choice is given not by a wave function but by a density matrix. I begin by classifying quantum theories into two types: theories with a fundamental wave function and theories (...) with a fundamental density matrix. The Past Hypothesis is compatible with infinitely many initial wave functions, none of which seems to be particularly natural. However, once we turn to density matrices, the Past Hypothesis provides a natural choice---the normalized projection onto the Past Hypothesis subspace in the Hilbert space. Nevertheless, the two types of theories can be empirically equivalent. To provide a concrete understanding of the empirical equivalence, I provide a novel subsystem analysis in the context of Bohmian theories. Given the empirical equivalence, it seems empirically underdetermined whether the universe is in a pure state or a mixed state. Finally, I discuss some theoretical payoffs of the density-matrix theories and present some open problems for future research. (Bibliographic note: the thesis was submitted for the Master of Science in mathematics at Rutgers University.). (shrink)

The wavefunction is the central mathematical entity of quantum mechanics, but it still lacks a universally accepted interpretation. Much effort is spent on attempts to probe its fundamental nature. Here I investigate the consequences of a matter ontology applied to spherical masses of constant bulk density. The governing equation for the center-of-mass wavefunction is derived and solved numerically. The ground state wavefunctions and resulting matter densities are investigated. A lowering of the density from its bulk value is found (...) for low masses due to increased spatial spreading. A discussion of the possibility to experimentally observe these effects is given and the possible consequences for choosing an ontological interpretation for quantum mechanics are commented upon. (shrink)

In this paper we prove that the preordering $\lesssim $ of provable implication over any recursively enumerable theory $T$ containing a modicum of arithmetic is uniformly dense. This means that we can find a recursive extensional density function $F$ for $\lesssim $. A recursive function $F$ is a density function if it computes, for $A$ and $B$ with $A\lnsim B$, an element $C$ such that $A\lnsim C\lnsim B$. The function is extensional if it preserves $T$-provable equivalence. Secondly, (...) we prove a general result that implies that, for extensions of elementary arithmetic, the ordering $\lesssim $ restricted to $\Sigma_{n}$-sentences is uniformly dense. In the last section we provide historical notes and background material. (shrink)

Within quantum chemistry, the electron clouds that surround nuclei in atoms and molecules are sometimes treated as clouds of probability and sometimes as clouds of charge. These two roles, tracing back to Schrödinger and Born, are in tension with one another but are not incompatible. Schrödinger’s idea that the nucleus of an atom is surrounded by a spread-out electron charge density is supported by a variety of evidence from quantum chemistry, including two methods that are used to determine atomic (...) and molecular structure: the Hartree-Fock method and density functional theory. Taking this evidence as a clue to the foundations of quantum physics, Schrödinger’s electron charge density can be incorporated into many different interpretations of quantum mechanics. (shrink)

Realism about quantum theory naturally leads to realism about the quantum state of the universe. It leaves open whether it is a pure state represented by a wave function, or an impure one represented by a density matrix. I characterize and elaborate on Density Matrix Realism, the thesis that the universal quantum state is objective but can be impure. To clarify the thesis, I compare it with Wave Function Realism, explain the conditions under which they are empirically (...) equivalent, consider two generalizations of Density Matrix Realism, and answer some frequently asked questions. I end by highlighting an implication for scientific realism. (shrink)

Various methods have been employed to investigate different aspects of the brain activity modulation related to the performance of a cycling task. In our study we examined how functional connectivity and brain network efficiency varied during an endurance cycling task. To this purpose, we reconstructed EEG signals at source level: we computed current densities in 28 anatomical regions of interest (ROIs) through the eLORETA algorithm, then we calculated the Lagged Coherence of the 28 current density signals to define (...) the adjacency matrix. To quantify changes of functional network efficiency during an exhaustive cycling task, we computed three graph theoretical indices: local efficiency (LE), global efficiency (GE) and Density (D) in two different frequency bands, Alpha and Beta bands, that indicate alertness processes and motor binding/fatigue respectively. This analysis was conducted for six different task intervals: pre-cycling, initial, intermediate and final stages of cycling, active recovery and passive recovery. Fourteen participants performed an incremental cycling task with simultaneous EEG recording and RPE monitoring to detect participants’ exhaustion. LE remained constant during the endurance cycling task in both bands. Therefore, we speculate that fatigue processes did not affect segregated neural processing. We observed an increase of GE in the Alpha band only during cycling, that could be due to greater alertness processes and preparedness to stimuli during exercise. Conversely, although D did not change significantly over time in the Alpha band, its general reduction in the Beta bands during cycling could be interpreted within the framework of the neural efficiency hypothesis, which posits a reduced neural activity for expert/automated performances. We argue that the use of graph theoretical indices represents a clear methodological advancement in studying endurance performance. (shrink)

Two of the most difficult problems in the foundations of physics are (1) what gives rise to the arrow of time and (2) what the ontology of quantum mechanics is. They are difficult because the fundamental dynamical laws of physics do not privilege an arrow of time, and the quantum-mechanical wave function describes a high-dimensional reality that is radically different from our ordinary experiences. -/- In this paper, I characterize and elaborate on the ``Wentaculus” theory, a new approach to (...) time’s arrow in a quantum universe that offers a unified solution to both problems. Central to the Wentaculus are (i) Density Matrix Realism, the idea that the quantum state of the universe is objective but can be impure, and (ii) the Initial Projection Hypothesis, a new law of nature that selects a unique initial quantum state. On the Wentaculus, the quantum state of the universe is sufficiently simple to be a law, and the arrow of time can be traced back to an exact boundary condition. It removes the intrinsic vagueness of the Past Hypothesis, eliminates the Statistical Postulate, provides a higher degree of theoretical unity, and contains a natural realization of “strong determinism." I end by responding to four recent objections. In a companion paper, I elaborate on Density Matrix Realism. (shrink)

We used Nunez's physiologically based dynamic theory of EEG to make predictions about a clinical population of children with Attention Deficit Hyperactivity Disorder (ADHD) known to have neuronanatomical abnormalities. Analysis of high-density EEG data (long-range coherence) showed expected age-related differences and surprising regional specificity that is consistent with some of the literature in this clinical area.

We develop the concepts of recursively nowhere dense sets and sets that are recursively of first category and study closed sets of points in light of Baire's Category Theorem. Our theorems are primarily concerned with exdomains of recursive quantum functions and hence with avoidable points . An avoidance function is a recursive function which can be used to expel avoidable points from domains of recursive quantum functions. We define an avoidable set of points to be an arbitrary subset of the (...) avoidable points of a single avoidance function, and we study an effective union of such sets which we call a piecemeal avoidable set. We note that each of ‘the set of recursive points’ and ‘the set of avoidable points’ is of first category but not recursively of first category. We show an exdomain exists which is recursively nowhere dense, as well as one that is nowhere dense but not recursively nowhere dense. After establishing that every exdomain is recursively of first category, we prove that given any fixed exdomain, there is another exdomain, which while dense in the underlying space, is disjoint from the fixed exdomain. Finally, we show how to build a recursive sequence of recursive quantum functions that have mutually disjoint, dense exdomains. (shrink)

We show that in the theory of infinite trees the VC-function is optimal. This generalizes a result of Simon showing that trees are dp-minimal.

The characteristic features of ortho- and para-helium are investigated within the framework of Relativistic Schrödinger Theory (RST). The emphasis lies on the conceptual level, where the geometric and physical properties of both RST field configurations are inspected in detail. From the geometric point of view, the striking feature consists in the splitting of the $\mathfrak{u}(2)$ -valued bundle connection $\mathcal{A}_{\mu}$ into an abelian electromagnetic part (organizing the electromagnetic interactions between the two electrons) and an exchange part, which is responsible for (...) their exchange interactions. The electromagnetic interactions are mediated by the usual four-potentials A μ and thus are essentially the same for both types of field configurations, where naturally the electrostatic forces (described by the time component A 0 of A μ) dominate their magnetostatic counterparts (described by the space part A of A μ). Quite analogously to this, the exchange forces are as well described in terms of a certain vector potential (B μ), again along the gauge principles of minimal coupling, so that also the exchange forces split up into an “electric” type ( $\rightsquigarrow B_{0}$ ) and a “magnetic” type ( $\rightsquigarrow {\bf B}$ ). The physical difference of ortho- and para-helium is now that the first (ortho-) type is governed mainly by the “electric” kind of exchange forces and therefore is subject to a stronger influence of the exchange phenomenon; whereas the second (para-) type has vanishing “electric” exchange potential (B 0 ≡ 0) and therefore realizes exclusively the “magnetic” kind of interactions ( $\rightsquigarrow {\bf B}$ ), which, however, in general are smaller than their “electric” counterparts. The corresponding ortho/para splitting of the helium energy levels is inspected merely in the lowest order of approximation, where it coincides with the Hartree–Fock (HF) approximation. Thus RST may be conceived as a relativistic generalization of the HF approach where the fluid-dynamic character of RST implies many similarities with the density functional theory. (shrink)

The meaning of the wave function and its evolution are investigated. First, we argue that the wave function in quantum mechanics is a description of random discontinuous motion of particles, and the modulus square of the wave function gives the probability density of the particles being in certain locations in space. Next, we show that the linear non-relativistic evolution of the wave function of an isolated system obeys the free Schrödinger equation due to the requirements of spacetime translation invariance (...) and relativistic invariance. Thirdly, we argue that the random discontinuous motion of particles may lead to a stochastic, nonlinear collapse evolution of the wave function. A discrete model of energy-conserved wavefunction collapse is proposed and shown consistent with existing experiments and our macroscopic experience. Besides, we also give a critical analysis of the de Broglie-Bohm theory, the many-worlds interpretation and other dynamical collapse theories, and briefly discuss the issues of unifying quantum mechanics and relativity. (shrink)

Two different derivations of the observed vacuum energy density are presented. One is based on a class of proper and novel generalizations of the de Sitter solutions in terms of a family of radial functions R that provides an explicit formula for the cosmological constant along with a natural explanation of the ultraviolet/infrared entanglement required to solve this problem. A nonvanishing value of the vacuum energy density of the order of ${10^{- 123} M_{\rm Planck}^4}$ is derived in agreement (...) with the experimental observations. A correct lower estimate of the mass of the observable universe related to the Dirac–Eddington–Weyl’s large number N = 1080 is also obtained. The presence of the radial function R is instrumental to understand why the cosmological constant is not zero and why it is so tiny. Finally, we rigorously prove why the proper use of Weyl’s Geometry within the context of Friedman–Lemaitre–Robertson–Walker cosmological models can account for both the origins and the value of the observed vacuum energy density. The source of dark energy is just the dilaton-like Jordan–Brans–Dicke scalar field that is required to implement Weyl invariance of the most simple of all possible actions. The full theory involving the dynamics of Weyl’s gauge field Aμ is very rich and may explain also the anomalous Pioneer acceleration and the temporal variations of the fundamental constants resulting from the expansion of the Universe. This is consistent with Dirac’s old idea of the plausible variation of the physical constants but with the advantage that it is not necessary to invoke extra dimensions. (shrink)

Among several possibilities for what reality could be like in view of the empirical facts of quantum mechanics, one is provided by theories of spontaneous wave function collapse, the best known of which is the Ghirardi–Rimini–Weber theory. We show mathematically that in GRW theory there are limitations to knowledge, that is, inhabitants of a GRW universe cannot find out all the facts true of their universe. As a specific example, they cannot accurately measure the number of collapses that (...) a given physical system undergoes during a given time interval; in fact, they cannot reliably measure whether one or zero collapses occur. Put differently, in a GRW universe certain meaningful, factual questions are empirically undecidable. We discuss several types of limitations to knowledge and compare them with those in other versions of quantum mechanics, such as Bohmian mechanics. Most of our results also apply to observer-induced collapses as in orthodox quantum mechanics. 1 Introduction1.1 Known examples of limitations to knowledge1.2 Remarks2 Brief Review of GRW Theories2.1 The GRW process2.2 GRWm2.3 GRWf3 First Examples of Limitations to Knowledge in GRW Theories4 Measurements of Flashes in GRWf, or of Collapses in GRWm4.1 An example in which ψ is known4.2 Other choices of ψ4.3 Experiments beginning before t24.4 If ψ is random4.5 Optimal way of distinguishing two density matrices4.6 If ψ is unknown5 Measurements of m in GRWmAppendix. (shrink)

This article analyzes the implications of protective measurement for the meaning of the wave function. According to protective measurement, a charged quantum system has mass and charge density proportional to the modulus square of its wave function. It is shown that the mass and charge density is not real but effective, formed by the ergodic motion of a localized particle with the total mass and charge of the system. Moreover, it is argued that the ergodic motion is not (...) continuous but discontinuous and random. This result suggests a new interpretation of the wave function, according to which the wave function is a description of random discontinuous motion of particles, and the modulus square of the wave function gives the probability density of the particles being in certain locations. It is shown that the suggested interpretation of the wave function disfavors the de Broglie-Bohm theory and the many-worlds interpretation but favors the dynamical collapse theories, and the random discontinuous motion of particles may provide an appropriate random source to collapse the wave function. (shrink)

I discuss the interpretation of spontaneous collapse theories, with particular reference to Bell's suggestion that the stochastic jumps in the evolution of the wave function should be considered as local beables of the theory. I develop this analogy in some detail for the case of non-relativistic GRW-type theories, using a generalisation of Bell's notion of beables to POV measures. In the context of CSL-type theories, this strategy appears to fail, and I discuss instead Ghirardi and co-workers' mass-density interpretation (...) and its relation to Schrödinger's original charge-density interpretation. This discussion is extended to relativistic CSL-type theories. A few remarks on Everett's interpretation conclude the paper. (shrink)

We investigate the validity of the field explanation of the wave function by analyzing the mass and charge density distributions of a quantum system. It is argued that a charged quantum system has effective mass and charge density distributing in space, proportional to the square of the absolute value of its wave function. This is also a consequence of protective measurement. If the wave function is a physical field, then the mass and charge density will be distributed (...) in space simultaneously for a charged quantum system, and thus there will exist a remarkable electrostatic self-interaction of its wave function, though the gravitational self-interaction is too weak to be detected presently. This not only violates the superposition principle of quantum mechanics but also contradicts experimental observations. Thus we conclude that the wave function cannot be a description of a physical field. In the second part of this paper, we further analyze the implications of these results for the main realistic interpretations of quantum mechanics, especially for de Broglie-Bohm theory. It has been argued that de Broglie-Bohm theory gives the same predictions as quantum mechanics by means of quantum equilibrium hypothesis. However, this equivalence is based on the premise that the wave function, regarded as a Ψ-field, has no mass and charge density distributions, which turns out to be wrong according to the above results. For a charged quantum system, both Ψ-field and Bohmian particle have charge density distribution. This then results in the existence of an electrostatic self-interaction of the field and an electromagnetic interaction between the field and Bohmian particle, which contradicts both the predictions of quantum mechanics and experimental observations. Therefore, de Broglie-Bohm theory as a realistic interpretation of quantum mechanics is probably wrong. Lastly, we suggest that the wave function is a description of some sort of ergodic motion (e.g. random discontinuous motion) of particles, and we also briefly analyze the implications of this suggestion for other realistic interpretations of quantum mechanics including many-worlds interpretation and dynamical collapse theories. (shrink)

Ecologists are challenged by the need to bridge and synthesize different approaches and theories to obtain a coherent understanding of ecosystems in a changing world. Both food web theory and regime shift theory shine light on mechanisms that confer stability to ecosystems, but from different angles. Empirical food web models are developed to analyze how equilibria in real multi-trophic ecosystems are shaped by species interactions, and often include linear functional response terms for simple estimation of interaction strengths (...) from observations. Models of regime shifts focus on qualitative changes of equilibrium points in a slowly changing environment, and typically include non-linear functional response terms. Currently, it is unclear how the stability of an empirical food web model, expressed as the rate of system recovery after a small perturbation, relates to the vulnerability of the ecosystem to collapse. Here, we conduct structural sensitivity analyses of classical consumer-resource models in equilibrium along an environmental gradient. Specifically, we change non-proportional interaction terms into proportional ones, while maintaining the equilibrium biomass densities and material flux rates, to analyze how alternative model formulations shape the stability properties of the equilibria. The results reveal no consistent relationship between the stability of the original models and the proportionalized versions, even though they describe the same biomass values and material flows. We use these findings to critically discuss whether stability analysis of observed equilibria by empirical food web models can provide insight into regime shift dynamics, and highlight the challenge of bridging alternative modelling approaches in ecology and beyond. (shrink)

We observe that Schrödinger’s equation may be written as two real coupled Hamilton–Jacobi (HJ)-like equations, each involving a quantum potential. Developing our established programme of representing the quantum state through exact free-standing deterministic trajectory models, it is shown how quantum evolution may be treated as the autonomous propagation of two coupled congruences. The wavefunction at a point is derived from two action functions, each generated by a single trajectory. The model shows that conservation as expressed through a continuity equation is (...) not a necessary component of a trajectory theory of state. Probability is determined by the difference in the action functions, not by the congruence densities. The theory also illustrates how time-reversal symmetry may be implemented through the collective behaviour of elements that individually disobey the conventional transformation (T\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mathrm{T}$$\end{document}) of displacement (scalar) and velocity (reversal). We prove that an integral curve of the linear superposition of two vectors can be derived algebraically from the integral curves of one of the constituent vectors labelled by integral curves associated with the other constituent. A corollary establishes relations between displacement functions in diverse trajectory models, including where the functions obey different symmetry transformations. This is illustrated by showing that a (T\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mathrm{T}$$\end{document}-obeying) de Broglie-Bohm trajectory is a sequence of points on the (non-T\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mathrm{T}$$\end{document}) HJ trajectories, and vice versa. (shrink)

We investigate the implications of protective measurement for de Broglie-Bohm theory, mainly focusing on the interpretation of the wave function. It has been argued that the de Broglie-Bohm theory gives the same predictions as quantum mechanics by means of quantum equilibrium hypothesis. However, this equivalence is based on the premise that the wave function, regarded as a Ψ-field, has no mass and charge density distributions. But this premise turns out to be wrong according to protective measurement; a (...) charged quantum system has effective mass and charge density distributing in space, proportional to the square of the absolute value of its wave function. Then in the de Broglie-Bohm theory both Ψ-field and Bohmian particle will have charge density distribution for a charged quantum system. This will result in the existence of an electrostatic self-interaction of the field and an electromagnetic interaction between the field and Bohmian particle, which not only violates the superposition principle of quantum mechanics but also contradicts experimental observations. Therefore, the de Broglie-Bohm theory as a realistic interpretation of quantum mechanics is problematic according to protective measurement. Lastly, we briefly discuss the possibility that the wave function is not a physical field but a description of some sort of ergodic motion (e.g. random discontinuous motion) of particles. (shrink)

It is argued that some elusive “entropic” characteristics of chemical bonds, e.g., bond multiplicities (orders), which connect the bonded atoms in molecules, can be probed using quantities and techniques of Information Theory (IT). This complementary perspective increases our insight and understanding of the molecular electronic structure. The specific IT tools for detecting effects of chemical bonds and predicting their entropic multiplicities in molecules are summarized. Alternative information densities, including measures of the local entropy deficiency or its displacement relative to (...) the system atomic promolecule, and the nonadditive Fisher information in the atomic orbital resolution(called contragradience) are used to diagnose the bonding patterns in illustrative diatomic and polyatomic molecules. The elements of the orbital communication theory of the chemical bond are briefly summarized and illustrated for the simplest case of the two-orbital model. The information-cascade perspective also suggests a novel, indirect mechanism of the orbital interactions in molecular systems, through “bridges” (orbital intermediates), in addition to the familiar direct chemical bonds realized through “space”, as a result of the orbital constructive interference in the subspace of the occupied molecular orbitals. Some implications of these two sources of chemical bonds in propellanes, π-electron systems and polymers are examined. The current–density concept associated with the wave-function phase is introduced and the relevant phase-continuity equation is discussed. For the first time, the quantum generalizations of the classical measures of the information content, functionals of the probability distribution alone, are introduced to distinguish systems with the same electron density, but differing in their current(phase) composition. The corresponding information/entropy sources are identified in the associated continuity equations. (shrink)

The gravitational equations were derived in general relativity using the assumption of their covariance relative to arbitrary transformations of coordinates. It has been repeatedly expressed an opinion over the past century that such equality of all coordinate systems may not correspond to reality. Nevertheless, no actual verification of the necessity of this assumption has been made to date. The paper proposes a theory of gravity with a constraint, the degenerate variants of which are general relativity and the unimodular (...) class='Hi'>theory of gravity. This constraint is interpreted from a physical point of view as a sufficient condition for the adiabaticity of the process of the evolution of the space–time metric. The original equations of the theory of gravity with the constraint are formulated. On this basis, a unified model of the evolution of the modern, early, and very early Universe is constructed that is consistent with the observational astronomical data but does not require the hypotheses of the existence of dark energy, dark matter or inflatons. It is claimed that: physical time is anisotropic, the gravitational field is the main source of energy of the Universe, the maximum global energy density in the Universe was 64 orders of magnitude smaller the Planckian one, and the entropy density is 18 orders of magnitude higher the value predicted by GR. The value of the relative density of neutrinos at the present time and the maximum temperature of matter in the early Universe are calculated. The wave equation of the gravitational field is formulated, its solution is found, and the nonstationary wave function of the very early Universe is constructed. It is shown that the birth of the Universe was random. (shrink)

The representation of a quantum system as the spatial configuration of its constituents evolving in time as a trajectory under the action of the wave-function, is the main objective of the de Broglie–Bohm theory. However, its standard formulation is referred to the statistical ensemble of its possible trajectories. The statistical ensemble is introduced in order to establish the exact correspondence between the probability density on the spatial configurations and the quantum distribution, that is the squared modulus of the (...) wave-function. In this work we explore the possibility of using the pilot wave theory at the level of a single Bohm’s trajectory, that is a single realization of the time dependent configuration which should be representative of a single realization of the quantum system. The pilot wave theory allows a formally self-consistent representation of quantum systems as a single Bohm’s trajectory, but in this case there is no room for the Born’s rule at least in its standard form. We will show that a correspondence exists between the statistical distribution of configurations along the single Bohm’s trajectory and the quantum distribution for a subsystem interacting with the environment in a multicomponent system. To this aim, we present the numerical results of the single Bohm’s trajectory description of the model system of six confined planar rotors with random interactions. We find a rather close correspondence between the coordinate distribution of one rotor, the others representing the environment, along its trajectory and the time averaged marginal quantum distribution for the same rotor. This might be considered as the counterpart of the standard Born’s rule when the pilot wave theory is applied at the level of single Bohm’s trajectory. Furthermore a strongly fluctuating behavior with a fast loss of correlation is found for the evolution of each rotor coordinate. This suggests that a Markov process might well approximate the evolution of the Bohm’s coordinate of a single rotor and, under this condition, it is shown that the correspondence between coordinate distribution and quantum distribution of the rotor is exactly verified. (shrink)

It is possible to control to a large extent, via semiproper forcing, the parameters measuring the guessing density of the members of any given antichain of stationary subsets of ω1 . Here, given a pair of ordinals, we will say that a stationary set Sω1 has guessing density if β0=γ and , where γ is, for every stationary S*ω1, the infimum of the set of ordinals τ≤ω1+1 for which there is a function with ot)<τ for all νS* and (...) with {νS*:gF} stationary for every α<ω2 and every canonical function g for α. This work involves an analysis of iterations of models of set theory relative to sequences of measures on possibly distinct measurable cardinals. As an application of these techniques I show how to force, from the existence of a supercompact cardinal, a model of in which there is a well-order of H definable, over H,, by a formula without parameters. (shrink)

In quantum mechanics, the state of an individual particle (or system) is unobservable, i.e., it cannot be determined experimentally, even in principle. However, the notion of “measuring a state” is meaningful if it refers to anensemble of similarly prepared particles, i.e., the question may be addressed: Is it possible to determine experimentally the state operator (density matrix) into which a given preparation procedure puts particles. After reviewing the previous work on this problem, we give simple procedures, in the line (...) of Lamb's operational interpretation of quantum mechanics, for measuring a translational state operator (whether pure or mixed), via its Wigner function. These procedures closely parallel methods that might be used in classical mechanics to determine a true phase space probability distribution; thus, the Wigner function simulates such a distribution not only formally, but operationally also. There is no way to determine what the wave function (or state vector) of a system is—if arbitrarily given, there is no way to “measure” its wave function. Clearly, such a measurement would have to result in afunction of several variables, not in a relatively small set ofnumbers .... In order to verify the [quantum] theory in its generality, at least a succession of two measurements are needed. There is in general no way to determine the original state of the system, but having produced a definite state by a first measurement, the probabilities of the outcomes of a second measurement are then given by the theory.E. P. Wigner(1). (shrink)

Gleason-type theorems derive the density operator and the Born rule formalism of quantum theory from the measurement postulate, by considering additive functions which assign probabilities to measurement outcomes. Additivity is also the defining property of solutions to Cauchy’s functional equation. This observation suggests an alternative proof of the strongest known Gleason-type theorem, based on techniques used to solve functional equations.

Spontaneous localization theory is a quantum theory proposed by GianCarlo Ghirardi, together with Alberto Rimini and Tullio Weber in 1986. However, soon it became clear to Ghirardi that his work was more than just one theory: he actually developed a framework, a family of theories in which the wavefunction jumps, but where the ontology of the theory is underdetermined. After acknowledging that the wavefunction did not provide a satisfactory ontology, he assumed that matter was described by (...) a continuous matter density field in three-dimensional space, whose evolution is governed by a stochastic wavefunction evolution. Alternatively, Bell assumed that the wavefunction would govern a spatiotemporal event ontology, dubbed ‘flashes.’ However, not much work has been done with the perhaps most obvious possibility, namely that physical objects are made of particles. This paper has two aims. First to explain the reason why people require spontaneous localization theory to be more than just a theory about the wavefunction. This is done by showing how the problem everyone in the foundation of quantum mechanics take to be the fundamental problem of quantum mechanics, namely the measurement problem, is a red herring. Then, the paper explores the possibility of spontaneous localization theories of particles. I argue that this discussion is not a mere exercise, as spontaneous localization theories of particles may be amenable to a relativistic extension which does not require a foliation, and because in general the peculiar type of indeterminism of spontaneous localization theories may help shedding new light on the nature of the tension between quantum theory and relativity. (shrink)

Part II of this three-part paper presents some of the most important theorems that can be deduced from the four postulates of the unified theory discussed in Part I. In Part IIa, it is shown that the maximum energy that can be extracted adiabatically from any system in any state is solely a function of the density operator $\hat \rho$ associated with the state. Moreover, it is shown that for any state of a system, nonequilibrium, equilibrium or stable (...) equilibrium, a unique propertyS exists which is proportional to the total energy of the system minus the maximum energy that can be extracted adiabatically from the system in combination with a reservoir. For statistically independent systems, propertyS is extensive, it is invariant during all reversible processes, and it increases during all irreversible processes. (shrink)

Gibson's ecological approach to depiction is compared with Nelson Goodman's relativist theory of representation. Goodman's commitment to radical relativism and Gibson's to direct realism would make these thinkers unlikely candidates for comparison if Goodman himself had not indicated a substantial body of agreement with Gibson in the area of picture perception. The present study analyzes this agreement through systematic discussion of the following theses: realism in representation is not a function of geometrical optics, physical similarity to what is depicted, (...) or deception; pictures differ in density and articulation from words, so that picturing has no explicit vocabulary; and artists can teach us new ways to see the world. The agreement between Goodman and Gibson has wide-ranging implications for the further development of what might be called a Gibsonian relativism. (shrink)

We introduce a realist, unextravagant interpretation of quantum theory that builds on the existing physical structure of the theory and allows experiments to have definite outcomes but leaves the theory’s basic dynamical content essentially intact. Much as classical systems have specific states that evolve along definite trajectories through configuration spaces, the traditional formulation of quantum theory permits assuming that closed quantum systems have specific states that evolve unitarily along definite trajectories through Hilbert spaces, and our interpretation (...) extends this intuitive picture of states and Hilbert-space trajectories to the more realistic case of open quantum systems despite the generic development of entanglement. We provide independent justification for the partial-trace operation for density matrices, reformulate wave-function collapse in terms of an underlying interpolating dynamics, derive the Born rule from deeper principles, resolve several open questions regarding ontological stability and dynamics, address a number of familiar no-go theorems, and argue that our interpretation is ultimately compatible with Lorentz invariance. Along the way, we also investigate a number of unexplored features of quantum theory, including an interesting geometrical structure—which we call subsystem space—that we believe merits further study. We conclude with a summary, a list of criteria for future work on quantum foundations, and further research directions. We include an appendix that briefly reviews the traditional Copenhagen interpretation and the measurement problem of quantum theory, as well as the instrumentalist approach and a collection of foundational theorems not otherwise discussed in the main text. (shrink)

Systems Theory analyses the world in terms of communications and divides the natural world into environment and systems. Systems are characterised by their high density of communications and tend to become more complex and efficient with time, usually by means of increased specialisation and coordination of functions. Management is an organisational sub-system which models all necessary aspects of organisational activity such that this model may be used for monitoring, prediction and planning of the organisation as a whole. The (...) function of a specific management system depends on its history of selection by interactions with the environment (which includes other systems). The main function of a management system will be a consequence of the most powerful and sustained selection pressure it has experienced. Systems Theory implies a management science which is quantitative and comparative. It is quantitative because it is based upon the measurement and mapping of communications as the basis of analysis; it is comparative because evaluations relate to specific variables measured in a specific spatio-temporal context and subjected to analytic processes of constrained complexity. Selection processes are broadly responsible for the dominance of management in contemporary Western societies. The complexity of management systems will probably continue to increase for as long as the efficiency-enhancing potential of complexity outweighs its increased transaction costs. (shrink)

Schrödinger’s first proposal for the interpretation of quantum mechanics was based on a postulate relating the wave function on configuration space to charge density in physical space. Schrödinger apparently later thought that his proposal was empirically wrong. We argue here that this is not the case, at least for a very similar proposal with charge density replaced by mass density. We argue that when analyzed carefully, this theory is seen to be an empirically adequate many-worlds (...) class='Hi'>theory and not an empirically inadequate theory describing a single world. Moreover, this formulation—Schrödinger’s first quantum theory—can be regarded as a formulation of the many-worlds view of quantum mechanics that is ontologically clearer than Everett’s. (shrink)

The question of how to interpret spontaneous collapse theories of quantum mechanics is an open one. One issue involves what link one should use to go from wave function talk to talk of ordinary macroscopic objects. Another issue involves whether that link should be taken ontologically seriously. In this paper, I ague that the link should be taken ontologically seriously; I argue against an ontology consisting solely of the wave function. I then consider three possible links: the fuzzy link, the (...) accessible mass density link, and the mass density simpliciter link. I show that the first two links have serious anomalies which render them unacceptable. I show that the mass density simpliciter link, in contrast, is viable. (shrink)

Bohmian mechanics is arguably the most naively obvious embedding imaginable of Schr¨ odinger’s equation into a completely coherent physical theory. It describes a world in which particles move in a highly non-Newtonian sort of way, one which may at first appear to have little to do with the spectrum of predictions of quantum mechanics. It turns out, however, that as a consequence of the defining dynamical equations of Bohmian mechanics, when a system has wave function ψ its configuration is (...) typically random, with probability density ρ given by |ψ|2, the quantum equilibrium distribution. It also turns out that the entire quantum formalism, operators as observables and all the rest, naturally emerges in Bohmian mechanics from the analysis of “measurements.” This analysis reveals the status of operators as observables in the description of quantum phenomena, and facilitates a clear view of the range of applicability of the usual quantum mechanical formulas. (shrink)

The Hartree–Fock–Popov theory of interacting Bose particles is generalized to the Cooper-pair system with a screened Coulomb repulsive interaction in high-temperature superconductors. At zero temperature, it is found that the condensate density \\) of Cooper pairs is of the order \\simeq 10^{18}\) cm\, consistently with the fact that a small fraction of the total p holes participate in pairing. We find that the phonon velocity c at zero temperature is of the order \\simeq 10\) km s\. The computation (...) shows that the transition temperature \ is a dome-shaped function of the p hole concentration \, which is consistent with experiments. At finite temperature, we find that the condensate fraction \/n\) decreases continuously from \/n\) to zero as the temperature increases from zero to the transition temperature \. For higher temperatures, we find that the repulsive interaction between Cooper pairs drives more Cooper pairs into the condensate. The computation reveals that the phonon velocity c decreases continuously from c to zero as the temperature increases from zero to the transition temperature \. The Cooper-pair system undergoes a first-order phase transition from the normal state to the BEC state. (shrink)

What is the meaning of the wave-function? After almost 100 years since the inception of quantum mechanics, is it still possible to say something new on what the wave-function is supposed to be? Yes, it is. And Shan Gao managed to do so with his newest book. Here we learn what contemporary physicists and philosophers think about the wave-function; we learn about the de Broglie-Bohm theory, the GRW collapse theory, the gravity-induced collapse theory by Roger Penrose, and (...) the famous PBR theorem; we learn about Schrödinger's original idea that the wave-function represents charge densities; we learn about the notorious measurement problem and its consequences; we learn about the challenges to find a consistent relativistic quantum theory; and we learn, of course, Gao's own suggestion for the status of the wave-function. Above all, Gao shows us the significance of protective measurements for our search of the ontology of quantum mechanics. Still not widely recognized among physicists and philosophers, protective measurements let us look deeper into quantum mechanics. For Gao this is the main tool to settle the issue on the ontological status of the wave-function: the wave-function is real because one can measure it. (shrink)