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Showing 2010 · cond-mat.mtrl-sciShow all
2 papers · 2 filters
cond-mat.mtrl-sci2010★ 407 cited
Density-based mixing parameter for hybrid functionals
Miguel A. L. Marques, Julien Vidal, Micael J. T. Oliveira +2
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchan…
cond-mat.mtrl-sci2010★ 78 cited
Ab Initio Second-Order Nonlinear Optics in Solids: Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory
Eleonora Luppi, Hannes Hübener, Valérie Véniard
We present in detail the formulation of the ab initio theory we have developed for the calculation of the macroscopic second-order susceptibility . We find a general expre…