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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…