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

Journal Article · Thu Jan 23 04:00:00 EST 2014 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.89.045131· OSTI ID:1139323

Yao, Y. X. ^[1]; Liu, Jun ^[1]; Wang, Cai-Zhuang ^[1]; Ho, Kai-Ming ^[1]

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1. Ames Lab., Ames, IA (United States)

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 H₂ dimer and H₈ cubic fragment with minimal basis sets, as well as a H₂ 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.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: AC02-07CH11358
• OSTI ID: 1139323
• Report Number(s): IS--J 8272
• Journal Information: Physical Review B, Journal Name: Physical Review B Journal Issue: 04 Vol. 89; ISSN 2469-9950
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE