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Title: Benchmark of correlation matrix renormalization method in molecule calculations

Abstract

In this paper, we report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic minimal basis-set orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. Finally, the CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree–Fock method.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [2]
  1. Qingdao University, Shandong (China)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1498685
Report Number(s):
IS-J-9890
Journal ID: ISSN 0953-8984
Grant/Contract Number:  
AC02-07CH11358; 21773132
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 31; Journal Issue: 19; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Benchmark of correlation matrix renormalization method in molecule calculations. United States: N. p., 2019. Web. doi:10.1088/1361-648X/ab05b3.
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. Benchmark of correlation matrix renormalization method in molecule calculations. United States. doi:10.1088/1361-648X/ab05b3.
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri . "Benchmark of correlation matrix renormalization method in molecule calculations". United States. doi:10.1088/1361-648X/ab05b3. https://www.osti.gov/servlets/purl/1498685.
@article{osti_1498685,
title = {Benchmark of correlation matrix renormalization method in molecule calculations},
author = {Zhang, Han and Lu, Wen-Cai and Yao, Yong-Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {In this paper, we report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic minimal basis-set orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. Finally, the CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree–Fock method.},
doi = {10.1088/1361-648X/ab05b3},
journal = {Journal of Physics. Condensed Matter},
number = 19,
volume = 31,
place = {United States},
year = {2019},
month = {2}
}

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