Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory
Abstract
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.
- Authors:
-
- Iowa State Univ., Ames, IA (United States)
- Jilin Univ., Changchun (China); Qingdao Univ., Qingdao, Shadong (China)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1213570
- Report Number(s):
- IS-J-8711
Journal ID: ISSN 2045-2322; srep13478; TRN: US1600367
- Grant/Contract Number:
- DE-AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 5; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; computational chemistry; computational science; electronic properties and materials
Citation Formats
Yao, Y. X., Liu, J., Liu, C., Lu, W. C., Wang, C. Z., and Ho, K. M. Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory. United States: N. p., 2015.
Web. doi:10.1038/srep13478.
Yao, Y. X., Liu, J., Liu, C., Lu, W. C., Wang, C. Z., & Ho, K. M. Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory. United States. https://doi.org/10.1038/srep13478
Yao, Y. X., Liu, J., Liu, C., Lu, W. C., Wang, C. Z., and Ho, K. M. Fri .
"Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory". United States. https://doi.org/10.1038/srep13478. https://www.osti.gov/servlets/purl/1213570.
@article{osti_1213570,
title = {Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory},
author = {Yao, Y. X. and Liu, J. and Liu, C. and Lu, W. C. and Wang, C. Z. and Ho, K. M.},
abstractNote = {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.},
doi = {10.1038/srep13478},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {Fri Aug 28 00:00:00 EDT 2015},
month = {Fri Aug 28 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
Benchmark of correlation matrix renormalization method in molecule calculations
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