Affordable Access

Access to the full text

Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators

Authors
  • Acke, Guillaume
  • De Baerdemacker, Stijn
  • Martin Pendas, Angel
  • Bultinck, Patrick
Publication Date
Jan 01, 2020
Identifiers
DOI: 10.1002/wcms.1456
OAI: oai:archive.ugent.be:8689182
Source
Ghent University Institutional Archive
Keywords
Language
English
License
Green
External links

Abstract

As approximations to the wave functions governing quantum chemical systems become more and more complex, it is becoming increasingly important to devise descriptors that help understand the practical results of those approximations by condensing information in insightful ways. Quantum chemical descriptors that are able to capture the statistical signatures of quantum chemical interactions provide such conceptual building blocks. Central to an understanding of these descriptors is the concept of a "domain occupation number operator," which allows the so-called "real space" and Hilbert space partitionings to be treated on the same footing. Many of the existing descriptors can be expressed as the (central) densities and density cumulants associated with the domain operators. These densities can be obtained by successive differentiation of generating functions, effectively structuring domain associated densities into hierarchies. Not only do the resulting hierarchies indicate how many of the previously reported descriptors are related, they also show which areas have not yet been explored. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

Report this publication

Statistics

Seen <100 times