密度泛函理论
材料科学
选择(遗传算法)
统计物理学
计算化学
物理
化学
计算机科学
人工智能
作者
Haowei Peng,John P. Perdew
出处
期刊:Physical review
[American Physical Society]
日期:2017-02-15
卷期号:95 (8)
被引量:154
标识
DOI:10.1103/physrevb.95.081105
摘要
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient approximation (GGA), Perdew--Burke--Ernzerhof (PBE), with the revised Vydrov--Van Voorhis non-local correlation functional (rVV10), both excellent structural and energetic properties of 28 layered materials were recovered with a judicious parameter selection. We term the resulting functional as PBE+rVV10L with "L" denoting for layered materials. Such combination is not new, and involves only refitting a single global parameter, however the resulting excellency suggests such corrected PBE for many aspects of theoretical studies on layered materials. For comparison, we also present the results for PBE+rVV10 where the parameter is determined by the 22 interaction energies between molecules.
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