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

Tan, Hengxin; Li, Yuanchang; Zhang, S. B.; Duan, Wenhui

doi:10.1039/C8CP00990B

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

Journal Article · 01 January 2018 · Physical Chemistry Chemical Physics

DOI: https://doi.org/10.1039/C8CP00990B · OSTI ID:1458601

Tan, Hengxin ^[1];

^[2]; Zhang, S. B. ^[3];

^[1]

State Key Laboratory of Low-Dimensional Quantum Physics and Collaborative Innovation Center of Quantum Matter, Department of Physics, Tsinghua University, Beijing 100084, China
Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
Beijing Computational Science Research Center, Beijing 100193, China, Department of Physics, Applied Physics and Astronomy

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

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0002623

OSTI ID:: 1458601

Journal Information:: Physical Chemistry Chemical Physics, Journal Name: Physical Chemistry Chemical Physics Journal Issue: 27 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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