Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

被引：6

作者：

Park, Ji-Sang ^{[1
]}

机构：

[1] Kyungpook Natl Univ, Dept Phys, Daegu 41566, South Korea

来源：

CURRENT APPLIED PHYSICS | 2021年 / 22卷

基金：

新加坡国家研究基金会;

关键词：

Exchange-correlation; DFT; van der Waals correction; Meta-GGA; Structure prediction; DIRECT-BAND-GAP; ELECTRON-GAS; TRANSITION; ACCURATE; DESIGN;

D O I：

10.1016/j.cap.2020.12.005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.

引用

页码：61 / 64

页数：4

共 46 条

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