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

Article

关键词: MEAN-FIELD THEORY;    DENSE HYDROGEN;    METALLIC HYDROGEN;    SOLID HYDROGEN;    SYSTEMS;    BAND;   

DOI  :  10.1103/PhysRevB.97.075142

来源: SCIE

【 摘 要 】

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electronmaterials 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. 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.

【 授权许可】

Free