Molecular descriptors and quasi-distribution functions
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- 作者：J.M. Sellier ; jeanmichel.sellier@parallel.bas.bg" class="auth_mail" title="E-mail the corresponding author ; jeanmichel.sellier@gmail.com" class="auth_mail" title="E-mail the corresponding author ; D.Y. Ivanova ; I. Dimov
- 关键词：Quantum similarity ; Molecular descriptor ; Wigner equation ; Quasi-distribution function ; Quantum mechanics ; Quantum chemistry
- 刊名：Computers & Mathematics with Applications
- 出版年：2015
- 出版时间：December 2015
- 年：2015
- 卷：70
- 期：11
- 页码：2726-2731
- 全文大小：444 K
文摘
The concept of molecular quantum similarity is a rather subjective notion which depends on the definition of a molecular descriptor. Despite the vast set of options, today the main descriptor in use is the electron density usually provided by the time-independent Schrödinger equation. In this paper, an alternative definition of quantum similarity in the context of the Wigner formulation of quantum mechanics is suggested, based on a molecular descriptor defined in terms of quasi-distribution functions. We show that this definition has several important advantages over density based similarities. In particular, it offers a higher detailed description of a quantum system, thus refining the concept of similarity. To support our claim, we first present a theoretical example where two systems which appear to be similar, when using the density as a descriptor, become non-similar when their quasi-distributions are involved in the computation of the similarity. Moreover we simulate two quantum systems (utilizing the Wigner Monte Carlo method based on signed particles), i.e. a free Gaussian wave-packet and an H2 molecule, and show that Wigner quasi-distribution functions provide a different perspective on the concept of quantum similarity.