This paper combines naturalized metaphysics and a philosophical reflection on a recently evolving interdisciplinary branch of quantum chemistry, ab initio molecular dynamics. Bridging the gaps among chemistry, physics, and computer science, this cutting-edge research field explores the structure and dynamics of complex molecular many-body systems through computer simulations. These simulations are allegedly crafted solely by the laws of fundamental physics, and are explicitly designed to capture nature as closely as possible. The models and algorithms employed, however, involve many approximations and (...) significant degrees of idealization of their target systems. Therefore, for philosophers of science the pivotal question of whether relying only on the fundamental laws of physics supports a reductionist or realist stance arises. One conceivable answer to this question is that the irreducible approximations and idealizations support rather anti-realist positions. After reviewing an influential attitude in the philosophy of computer simulations and the debate concerning scientific realism, I offer a fair interpretation of such ab initio modelling in quantum chemistry within a naturalistic metaphysical framework that gives rise to a specific type of ontic structural realism. (shrink)

Where should computer simulations be located on the ‘usual methodological map’ which distinguishes experiment from theory? Specifically, do simulations ultimately qualify as experiments or as thought experiments? Ever since Galison raised that question, a passionate debate has developed, pushing many issues to the forefront of discussions concerning the epistemology and methodology of computer simulation. This review article illuminates the positions in that debate, evaluates the discourse and gives an outlook on questions that have not yet been addressed.

The goal of the present article is to contribute to the epistemology and methodology of computer simulations. The central thesis is that the process of simulation modeling takes the form of an explorative cooperation between experimenting and modeling. This characteristic mode of modeling turns simulations into autonomous mediators in a specific way; namely, it makes it possible for the phenomena and the data to exert a direct influence on the model. The argumentation will be illustrated by a case study of (...) the general circulation models of meteorology, the major simulation models in climate research. (shrink)

It is often claimed that scientists can obtain new knowledge about nature by running computer simulations. How is this possible? I answer this question by arguing that computer simulations are arguments. This view parallels Norton’s argument view about thought experiments. I show that computer simulations can be reconstructed as arguments that fully capture the epistemic power of the simulations. Assuming the extended mind hypothesis, I furthermore argue that running the computer simulation is to execute the reconstructing argument. I discuss some (...) objections and reject the view that computer simulations produce knowledge because they are experiments. I conclude by comparing thought experiments and computer simulations, assuming that both are arguments. (shrink)

Computer simulations and experiments share many important features. One way of explaining the similarities is to say that computer simulations just are experiments. This claim is quite popular in the literature. The aim of this paper is to argue against the claim and to develop an alternative explanation of why computer simulations resemble experiments. To this purpose, experiment is characterized in terms of an intervention on a system and of the observation of the reaction. Thus, if computer simulations are experiments, (...) either the computer hardware or the target system must be intervened on and observed. I argue against the first option using the non-observation argument, among others. The second option is excluded by e.g. the over-control argument, which stresses epistemological differences between experiments and simulations. To account for the similarities between experiments and computer simulations, I propose to say that computer simulations can model possible experiments and do in fact often do so. (shrink)