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Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

Journal Article · · Physical Review B
 [1];  [2];  [3];  [3];  [3]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Ames Lab
  2. 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
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
+ Show Author Affiliations
Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron 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 ground-state 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 three-dimensional 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 Hartree-Fock calculations.
Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
National Energy Research Scientific Computing Center (NERSC); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1422467
Alternate ID(s):
OSTI ID: 1422456
OSTI ID: 1427729
Report Number(s):
IS-J--9602
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 7 Vol. 97; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (1)

Benchmark of correlation matrix renormalization method in molecule calculations journal March 2019

Figures / Tables (6)

FIG. 1(p. 7)figure FIG. 1
FIG. 2(p. 8)figure FIG. 2
FIG. 3(p. 9)figure FIG. 3
FIG. 4(p. 10)figure FIG. 4
FIG. 5(p. 11)figure FIG. 5
TABLE 1(p. 11)table TABLE 1

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