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Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

TitleEfficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory
Publication TypeJournal Article
Year of Publication2015
AuthorsYao, YX, Liu, J, Liu, C, Lu, WC, Wang, CZ, Ho, KM
JournalScientific Reports
Volume5
Pagination13478
Date Published08
Type of ArticleArticle
ISBN Number2045-2322
Accession NumberWOS:000360232300001
Keywordsdensity-functional, direct configuration-interaction, mean-field theory, multiple active spaces, systems, theory, variable occupations
Abstract

and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.

DOI10.1038/srep13478
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Exploratory Theory