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Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids
(AMER PHYSICAL SOC, 2009)
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory [Perdew-Burke-Ernzerhof (PBE) GGA] and a recently proposed modification designed specifically for solids (PBEsol) ...
Nonempirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
(AMER PHYSICAL SOC, 2009)
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This ...
DFT calculation of core-electron binding energies
(Elsevier Science BvAmsterdamHolanda, 2003)
Properties Of Ti/tic Interfaces From Molecular Dynamics Simulations
(AMER CHEMICAL SOCWASHINGTON, 2016)
Theoretical exploration of the forces governing the interaction between gold–phthalocyanine and gold surface clusters
(Royal Society of Chemistry, 2020)
Here we aim to explore the nature of the forces governing the adsorption of gold-phthalocyanine on gold substrates. For this, we designed computational models of metal-free phthalocyanine and gold-phthalocyanine deposited ...
Systematic investigation of a family of gradient-dependent functionals for solids
(AMER PHYSICAL SOC, 2010)
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE) ...
Radiation pressure cross sections and optical forces over negative refractive index spherical particles by ordinary Bessel beams
(Optical Soc AmerWashingtonEUA, 2011)
Symmetric nonlocal weighted density approximations from the exchange-correlation hole of the uniform electron gas
(American Chemical Society, 2012)
Nonlocal exchange-correlation energy functionals are constructed using the accurate model exchange-correlation hole for the uniform electron gas developed by Gori-Giorgi and Perdew. The exchange-correlation hole is constrained ...
Optimal placement and sizing of PV sources in distribution grids using a modified gradient-based metaheuristic optimizer
(Cartagena de Indias, 2022-03-11)
The problem of the optimal placement and sizing of renewable generation sources based on photovoltaic (PV) technology in electrical distribution grids operated in medium-voltage levels was studied in this research. This ...