You are here

Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules

TitleCorrelation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules
Publication TypeJournal Article
Year of Publication2016
AuthorsLiu, C, Liu, J, Yao, YX, Wu, P, Wang, CZ, Ho, KM
JournalJournal of Chemical Theory and Computation
Volume12
Pagination4806-4811
Date Published10
Type of ArticleArticle
ISBN Number1549-9618
Accession NumberWOS:000385336300008
Keywordschemistry, electronic-structure, mean-field theory, physics, systems
Abstract

We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description. of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

DOI10.1021/acs.jctc.6b00570
Custom 1

Exploratory Theory

Alternate JournalJ. Chem. Theory Comput.