Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

Yao, Y. X.; Liu, J.; Liu, C.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

doi:10.1038/srep13478

Title: Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

Journal Article · Fri Aug 28 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep13478· OSTI ID:1213570

Yao, Y. X. ^[1]; Liu, J. ^[1]; Liu, C. ^[1]; Lu, W. C. ^[2]; Wang, C. Z. ^[1]; Ho, K. M. ^[1]

Iowa State Univ., Ames, IA (United States)
Jilin Univ., Changchun (China); Qingdao Univ., Qingdao, Shadong (China)

We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: DE-AC02-07CH11358

OSTI ID:: 1213570

Report Number(s):: IS-J-8711; srep13478; TRN: US1600367

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Cited By (3)

Benchmark of correlation matrix renormalization method in molecule calculations Zhang, Han; Lu, Wen-Cai; Yao, Yong-Xin Journal of Physics: Condensed Matter, Vol. 31, Issue 19 https://doi.org/10.1088/1361-648x/ab05b3	journal	March 2019
Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen Zhao, Xin; Liu, Jun; Yao, Yong-Xin Physical Review B, Vol. 97, Issue 7 https://doi.org/10.1103/physrevb.97.075142	journal	February 2018
First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation Ye, Zhuo; Yao, Yong-Xin; Zhao, Xin Journal of Physics: Condensed Matter, Vol. 31, Issue 33 https://doi.org/10.1088/1361-648x/ab2032	journal	June 2019

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