You are here

Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems

TitleCorrelation matrix renormalization approximation for total-energy calculations of correlated electron systems
Publication TypeJournal Article
Year of Publication2014
AuthorsYao, YX, Liu, J, Wang, CZ, Ho, KM
JournalPhysical Review B
Volume89
Pagination045131
Date Published01
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000332233900004
Keywordsaccurate, density-functional theory, exchange-energy, generalized gradient approximation, infinite dimensions, mean-field theory, methods, molecular-orbital, thermochemistry, transition-metals, wave-functions
Abstract

We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H-2 dimer and H-8 cubic fragment with minimal basis sets, as well as a H-2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.

DOI10.1103/PhysRevB.89.045131
Custom 1

Exploratory Theory