Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session L18: Electronic Structure Methods
11:15 AM–2:15 PM,
Wednesday, March 7, 2018
LACC Room: 306B
Sponsoring Units: DCOMP DMP
Chair: Efthimios Kaxiras, Harvard Univ
Abstract: L18.00008 : Correlation matrix renormalization theory for correlated-electron materials and application to crystalline phases of atomic hydrogen*
12:39 PM–12:51 PM
(Physics, University of Virginia)
Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a challenging task in condensed matter physics and materials science. 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 total energy calculation. It is demonstrated to be accurate in describing the electron correlations in both the molecules and periodic solid systems. Using linear hydrogen chain as benchmark, 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. The results from the CMR method agree much better with the available QMC data than those from density functional theory (DFT) and Hartree-Fock (HF) calculations.
*Work at Ames Laboratory was supported by the US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering, under Contract No. DE-AC02-07CH11358, including a grant of computer time at NERSC in Berkeley, CA.
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