Third-order density-functional perturbation theory: a practical implementation with applications to anharmonic couplings in Si
Condensed Matter
2009-10-22 v1
Abstract
We present a formulation of third-order density-functional perturbation theory which is manifestly invariant with respect to unitary transfomations within the occupied-states manifold and is particularly suitable for a practical implementation of the so called `2n+1' theorem. Our implementation is demonstrated with the calculation of the third-order anharmonic coupling coefficients for some high-simmetry phonons in Silicon.
Cite
@article{arxiv.cond-mat/9406063,
title = {Third-order density-functional perturbation theory: a practical implementation with applications to anharmonic couplings in Si},
author = {Alberto Debernardi and Stefano Baroni},
journal= {arXiv preprint arXiv:cond-mat/9406063},
year = {2009}
}
Comments
6 pages, Plane Tex, SISSA Ref. 78/94/CM/SC (June 94)