Correlation matrix renormalization theory for correlatedelectron materials with application to the crystalline phases of atomic hydrogen
Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlatedelectron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the groundstate total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solid systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of threedimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and HartreeFock calculations.
 Authors:

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 Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
 Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Univ. of Virginia, Charlottesville, VA (United States). Dept. of Physics
 Publication Date:
 Report Number(s):
 ISJ9602
Journal ID: ISSN 24699950; PRBMDO; TRN: US1801604
 Grant/Contract Number:
 AC0207CH11358
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 97; Journal Issue: 7; Journal ID: ISSN 24699950
 Publisher:
 American Physical Society (APS)
 Research Org:
 Ames Laboratory (AMES), Ames, IA (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
 OSTI Identifier:
 1422467
 Alternate Identifier(s):
 OSTI ID: 1422456; OSTI ID: 1427729
Zhao, Xin, Liu, Jun, Yao, YongXin, Wang, CaiZhuang, and Ho, KaiMing. Correlation matrix renormalization theory for correlatedelectron materials with application to the crystalline phases of atomic hydrogen. United States: N. p.,
Web. doi:10.1103/PhysRevB.97.075142.
Zhao, Xin, Liu, Jun, Yao, YongXin, Wang, CaiZhuang, & Ho, KaiMing. Correlation matrix renormalization theory for correlatedelectron materials with application to the crystalline phases of atomic hydrogen. United States. doi:10.1103/PhysRevB.97.075142.
Zhao, Xin, Liu, Jun, Yao, YongXin, Wang, CaiZhuang, and Ho, KaiMing. 2018.
"Correlation matrix renormalization theory for correlatedelectron materials with application to the crystalline phases of atomic hydrogen". United States.
doi:10.1103/PhysRevB.97.075142.
@article{osti_1422467,
title = {Correlation matrix renormalization theory for correlatedelectron materials with application to the crystalline phases of atomic hydrogen},
author = {Zhao, Xin and Liu, Jun and Yao, YongXin and Wang, CaiZhuang and Ho, KaiMing},
abstractNote = {Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlatedelectron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the groundstate total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solid systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of threedimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and HartreeFock calculations.},
doi = {10.1103/PhysRevB.97.075142},
journal = {Physical Review B},
number = 7,
volume = 97,
place = {United States},
year = {2018},
month = {1}
}
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