Polzella, Ma. Silvia and Lodeyro, Penélope (2019) Re-evaluating Semi-Empirical Computer Simulations in Quantum Chemistry. [Preprint]

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Abstract

Usually within the context of computer simulation in quantum chemistry practices (and solid-state physics), there is a distinction between ab initio and semi-empirical methods. Related to this, a controversy within the scientific and philosophical communities came about regarding the superiority of the ab initio methods due to their theoretical rigor. In this article we re-evaluate the condition of the semi-empirical simulations in this area of research. We examine some of the aspects of this debate that have been considered in philosophy and provide additional elements to the analysis.

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Item Type:	Preprint
Creators:	Creators Email ORCID Polzella, Ma. Silvia marsipol@ffyh.unc.edu.ar Lodeyro, Penélope lopenelope@gmail.com
Keywords:	computer simulations; quantum chemistry; semi-empirical; ab initio; scientific practices
Subjects:	General Issues > History of Philosophy of Science
Depositing User:	Dr. Ma. Silvia Polzella
Date Deposited:	28 Nov 2019 03:21
Last Modified:	28 Nov 2019 03:21
Item ID:	16657
DOI or Unique Handle:	10.1007/s10698-018-09329-w
Subjects:	General Issues > History of Philosophy of Science
Date:	April 2019
URI:	https://philsci-archive.pitt.edu/id/eprint/16657

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