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ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

Journal Article · · Computer Physics Communications
 [1];  [2];  [2];  [3];  [4];  [5];  [6];  [7]
  1. Brookhaven National Laboratory (BNL), Upton, NY (United States); Univ. of Delaware, Newark, DE (United States)
  2. Brookhaven National Laboratory (BNL), Upton, NY (United States)
  3. Korea Institute for Advanced Study, Seoul (Korea, Republic of)
  4. Korea Institute for Advanced Study, Seoul (Korea, Republic of); Konkuk University, Seoul (Korea, Republic of)
  5. Konkuk University, Seoul (Korea, Republic of)
  6. Brookhaven National Laboratory (BNL), Upton, NY (United States); Rutgers Univ., Piscataway, NJ (United States)
  7. Brookhaven National Laboratory (BNL), Upton, NY (United States); Korea Institute for Advanced Study, Seoul (Korea, Republic of)
+ Show Author Affiliations
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.
Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
Korea Institute for Advanced Study (KIAS); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
Grant/Contract Number:
AC02-05CH11231; SC0012704
OSTI ID:
2566970
Report Number(s):
BNL--228175-2025-JAAM
Journal Information:
Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 308; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
GW approximation
correlated quantum materials
dynamical mean-field theory
electronic structure
first-principles