参数化(大气建模)
晶格常数
热化学
混合功能
欧米茄
格子(音乐)
玻尔模型
带隙
材料科学
物理
热力学
化学
计算化学
密度泛函理论
凝聚态物理
物理化学
量子力学
衍射
辐射传输
声学
作者
Aliaksandr V. Krukau,Oleg A. Vydrov,Artur F. Izmaylov,Gustavo E. Scuseria
摘要
This work reexamines the effect of the exchange screening parameter ω on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. We show that variation of the screening parameter influences solid band gaps the most. Other properties such as molecular thermochemistry or lattice constants of solids change little with ω. We recommend a new version of HSE with the screening parameter ω=0.11bohr−1 for further use. Compared to the original implementation, the new parametrization yields better thermochemical results and preserves the good accuracy for band gaps and lattice constants in solids.
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