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Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/c8cp00990b· OSTI ID:1540000
 [1];  [2];  [3];  [1]
  1. State Key Laboratory of Low-Dimensional Quantum Physics and Collaborative Innovation Center of Quantum Matter; Department of Physics; Tsinghua University; Beijing 100084; China
  2. Advanced Research Institute of Multidisciplinary Science; Beijing Institute of Technology; Beijing 100081; China
  3. Beijing Computational Science Research Center; Beijing 100193; China; Department of Physics; Applied Physics and Astronomy
+ Show Author Affiliations

Optimal choice of the element-specific pseudopotential improves the band gap.

Research Organization:
Rensselaer Polytechnic Inst., Troy, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0002623
OSTI ID:
1540000
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Vol. 20, Issue 27; ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

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