Publication Date

12-9-2020

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1778697

Report Number

IS-J 10458

DOI

10.1088/1361-648X/abbe78

Journal Title

Journal of Physics: Condensed Matter

Volume Number

33

Issue Number

9

First Page

095902

Abstract

An appropriate treatment of electronic correlation effects plays an important role in accurate descriptions of physical and chemical properties of real materials. The recently proposed correlation matrix renormalization theory with sum rule correction (CMR) [1] for studying correlated-electron materials has shown good performance in molecular systems and a periodic hydrogen chain in comparison with various quantum chemistry and quantum Monte Carlo calculations [2]. This work gives a detailed formulation and computational code implementation of CMR in multi-band periodic lattice systems. This lattice CMR ab initio theory is highly efficient, has no material specific adjustable parameters, and has no double counting issues faced by the hybrid approaches like LDA + U, DFT + DMFT and DFT + GA type theories. Benchmark studies on materials with s and p orbitals in this study show that CMR in its current implementation consistently performs well for these systems as the electron correlation increases from the bonding region to the bond breaking region.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Thursday, December 09, 2021

Share

COinS