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Re-evaluating Semi-Empirical Computer Simulations in Quantum Chemistry

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:
CreatorsEmailORCID
Polzella, Ma. Silviamarsipol@ffyh.unc.edu.ar
Lodeyro, Penélopelopenelope@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: http://philsci-archive.pitt.edu/id/eprint/16657

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