3 papers
cond-mat.mtrl-sci2004
Non-linear optical susceptibilities, Raman efficiencies and electrooptic tensors from first-principles density functional perturbation theory
M. Veithen, X. Gonze, Ph. Ghosez
The non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbati…
cond-mat1998
First-principles computation of the Born effective charges and their band-by-band decomposition
Ph. Ghosez, X. Gonze
The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles by different techniques. Its band-b…
cond-mat1996
Generalized gradient approximations to density functional theory: comparison with exact results
Claudia Filippi, Xavier Gonze, C. J. Umrigar
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exch…