Nonempirical hybrid functionals for band gaps and polaronic distortions in solids
نویسندگان
چکیده
منابع مشابه
Screened hybrid density functionals applied to solids.
Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of the Fock exchange interaction and the resultant large computational requirements present a major drawback. This is especially true for metallic systems, which require a dense Brillouin zone samplin...
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The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS ...
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We developed a method for calculating the ground-state properties and fundamental band-gaps of solids, using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital functional. We found that when the range parameter is selected according to the formula gamma=A/(epsiloninfinity-epsilon) where epsiloninfinity is the opt...
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Recently, disordered photonic media and random textured surfaces have attracted increasing attention as strong light diffusers with broadband and wide-angle properties. We report the experimental realization of an isotropic complete photonic band gap (PBG) in a 2D disordered dielectric structure. This structure is designed by a constrained optimization method, which combines advantages of both ...
متن کاملHybrid functionals for solids with an optimized Hartree-Fock mixing parameter.
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction α of Hartree-Fock exchange is kept fixed during the calculation; however, there is no single (universal) value for α which systematically leads to satisfying accuracy. Instead, one could use a property of the system under consideration to determine α, and in this way the functional woul...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2018
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.97.121112