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Journal of Shanghai University >

2021 , Vol. 27 >Issue 5: 815 - 832

DOI: https://doi.org/10.12066/j.issn.1007-2861.2311

Invited Review

Revealing chemical bond motifs from wavefunction tiles using a dynamic Voronoi Metropolis sampling algorithm

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  • International Center for Quantum and Molecular Structures, College of Sciences, Shanghai University, Shanghai 200444, China

Received date: 2021-04-15

  Online published: 2021-05-28

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Abstract

The interpretation of chemical bonds is central to discussions in the physical and chemical sciences. Using quantum mechanics, the molecular orbitals (MOs) theory and valence bond (VB) theory are two of the most commonly applied theories to describe chemical bonds, despite their differences in describing certain electronic structures. In this article, first the history of the study of chemical bonds is reviewed, and thereafter it is focused on that of introducing a new algorithm, dynamic Voronoi Metropolis sampling (DVMS), which has been developed by our group. The research will be reviewed on chemical bonds studied by DVMS over the past few years and its potential applications are also discussed.

Key words： chemical bond; electronic structure; molecular orbital (MO); valence bond (VB) theory

Cite this article

LIU Yu, LI Yongle, REN Wei . Revealing chemical bond motifs from wavefunction tiles using a dynamic Voronoi Metropolis sampling algorithm[J]. Journal of Shanghai University, 2021 , 27(5) : 815 -832 . DOI: 10.12066/j.issn.1007-2861.2311

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