Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0
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چکیده
منابع مشابه
Efficient implementation of the GW approximation within the all-electron FLAPW method
We present an implementation of the GW approximation for the electronic self-energy within the fullpotential linearized augmented-plane-wave FLAPW method. The algorithm uses an all-electron mixed product basis for the representation of response matrices and related quantities. This basis is derived from the FLAPW basis and is exact for wave-function products. The correlation part of the self-en...
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We present recent advances in numerical implementations of hybrid functionals and the GW approximation within the full-potential linearized augmented-plane-wave (FLAPW) method. The former is an approximation for the exchange–correlation contribution to the total energy functional in density-functional theory, and the latter is an approximation for the electronic self-energy in the framework of ...
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from 1950s onward, new theories and critical approaches burgeoned across humanities. these theories were context-oriented; as a result, the analysis of discursive practices gained significance. thus, social, political, historical and cultural discourses that have been hitherto marginalized and considered inferior to literary texts, were introduced as important texts to be analyzed by critics. o...
FLAPW: applications and implementations.
Modern material design involves a close collaboration between experimental and computational materials scientists. To be useful, the theory must be able to accurately predict the stability and properties of new materials, describe the physics of the experiments, and be applicable to new and complex structures-the all-electron full-potential linearized augmented plane wave (FLAPW) is one such me...
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The implementation of screened hybrid functionals into the WIEN2K code, which is based on the linearized augmented plane wave (LAPW) basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman [D. M. Bylander and L. Kleinman, Phys. Rev. B 41, 7868 (1990)] for the calculation of the electronic structure...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2010
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.81.195117