Abstract
In this paper I am going to examine a recently evolving interdisciplinary branch of quantum chemistry, ab initio molecular dynamics. While reviewing the claim that de-idealizing is a straightforward feature of the modeling practice in quantum chemistry, I raise the question of whether and to what extent the hybrid models commonly used in molecular dynamics simulations are genuinely explanatory. I suggest that the models of quantum chemistry should gain their explanatory status not only (if at all) through their embedment in quantum mechanics but, first and foremost, because of their partaking in an autonomous chemical research framework.
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Notes
- 1.
I leave open the question of whether Dirac himself values the underlying physical laws as sufficient to flesh out the explanatory tasks of ‘the whole chemistry’ as well.
- 2.
An exhaustive discussion would certainly need to address the paradigmatic issues and literature centered around reduction, emergence, semi-classical modelling etc. in more detail.
- 3.
For a more detailed discussion of the different models employed in quantum chemistry see Seck (2012).
References
Dirac, P. (1929). Quantum mechanics of many-electron systems. Proceedings of the Royal Society London, 123, 714–733.
Gaussian. (2014). Gaussian 09: Expanding the limits of computational chemistry. http://www.gaussian.com/g_prod/g09b.htm
Gavroglu, K. (1997). Philosophical issues in the history of chemistry. Synthese, 111, 283–304.
Gavroglu, K., & Simoes, A. (2012). Neither physics nor chemistry. A history of quantum chemistry. Cambridge: MIT Press.
Hendry, R. F. (2012). Reduction, emergence and physicalism. In A. Woody & R. Hendry (Eds.), Philosophy of chemistry (pp. 367–386). Amsterdam: Elsevier.
Hendry, R. F., & Needham, P. (2007). Le poidevin on the reduction of chemistry. British Journal for the Philosophy of Science, 58, 339–353.
Humphreys, P. (2009). The philosophical novelty of computer simulation methods. Synthese, 169, 615–626.
Kitcher, P. (1989). Explanatory unification and the causal structure of the world. In P. Kitcher & W. Salmon (Eds.), Scientific explanation (pp. 410–504). Minneapolis: University of Minnesota Press.
Marx, D., & Hutter, J. (2009). Ab initio molecular dynamics. Basic theory and advanced methods. New York: Cambridge University Press.
McMullin, E. (1985). Galilean idealization. Studies in History and Philosophy of Science, 16, 247–273.
Needham, P. (2010). Nagel’s analysis of reduction: Comments in defence as well as critique. Studies in History and Philosophy of Modern Physics, 41, 163–170.
Scerri, E. (1997). The periodic table and the electron. American Scientist, 85, 546–553.
Scerri, E. (2004). Just how ab initio is ab initio quantum chemistry. Foundations of Chemistry, 6, 93–116.
Scerri, E., & McIntyre, L. (1997). The case for the philosophy of chemistry. Synthese, 111, 213–232.
Seck, C. (2012). Metaphysics within chemical physics: The case of ab initio molecular dynamics. Journal for General Philosophy of Science, 43, 361–375.
Weisberg, M. (2007). Three kinds of idealization. The Journal of Philosophy, 104, 639–659.
Weisberg, M. (2012). Chemical modeling. In A. Woody & R. Hendry (Eds.), Philosophy of chemistry (pp. 355–363). Amsterdam: Elsevier.
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Seck, C. (2015). Explanation in Quantum Chemistry. In: Mäki, U., Votsis, I., Ruphy, S., Schurz, G. (eds) Recent Developments in the Philosophy of Science: EPSA13 Helsinki. European Studies in Philosophy of Science, vol 1. Springer, Cham. https://doi.org/10.1007/978-3-319-23015-3_18
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