Re-evaluating semi-empirical computer simulations in quantum chemistry

  • María Silvia PolzellaEmail author
  • Penélope LodeyroEmail author


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.


Computer simulations Quantum chemistry Semi-empirical Ab initio Scientific practices 



We would like to thank Professor Victor Rodríguez who provided insight and expertise that greatly assisted the research. In other respect, this research was supported in part by the Fund for Scientific and Technological Research (FONCYT) PICT-2016-1524.


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© Springer Nature B.V. 2019

Authors and Affiliations

  1. 1.College of Philosophy and Humanities Research Center (CIFFyH)National University of Córdoba (UNC) - Haya De La TorreCórdobaArgentina
  2. 2.Humanities Institute (IDH)National University of Córdoba (UNC) – National Scientific and Technical Research Council (CONICET), Haya De La TorreCórdobaArgentina

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