Re-evaluating semi-empirical computer simulations in quantum chemistry View Full Text


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Article Info

DATE

2019-04

AUTHORS

María Silvia Polzella, Penélope Lodeyro

ABSTRACT

Usually within the context of computer simulations 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. More... »

PAGES

83-95

References to SciGraph publications

  • 2000-02. Perspective on “Zur Quantentheorie der Molekeln” in THEORETICAL CHEMISTRY ACCOUNTS
  • 1927-06. Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik in ZEITSCHRIFT FÜR PHYSIK
  • 2010-10. Matters are not so clear on the physical side in FOUNDATIONS OF CHEMISTRY
  • 2004-01. Just how ab initio is ab initio quantum chemistry? in FOUNDATIONS OF CHEMISTRY
  • 1995. Building A Bridge Between AB Initio and Semiempirical Theories of Molecular Electronic Structure in STRUCTURE AND DYNAMICS OF ATOMS AND MOLECULES: CONCEPTUAL TRENDS
  • Identifiers

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    http://scigraph.springernature.com/pub.10.1007/s10698-018-09329-w

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    http://dx.doi.org/10.1007/s10698-018-09329-w

    DIMENSIONS

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