Dielectric-dependent hybrid functionals for heterogeneous materials
نویسندگان
چکیده
منابع مشابه
Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems
The accurate prediction of electronic and optical properties of molecules and solids is a persistent challenge for methods based on density functional theory. We propose a generalization of dielectricdependent hybrid functionals to finite systems where the definition of the mixing fraction of exact and semilocal exchange is physically motivated, nonempirical, and system dependent. The proposed ...
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2019
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.3.073803