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

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.
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  1. Ames Lab., Ames, IA (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
IS--J 8272
Journal ID: ISSN 2469-9950
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 89; Journal Issue: 04
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States