Third-order density-functional perturbation theory: a practical implementation with applications to anharmonic couplings in Si

Preprint

15 June 1994

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9406063

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.

Keywords

DENSITY FUNCTIONAL PERTURBATION
FUNCTIONAL PERTURBATION THEORY
PRACTICAL IMPLEMENTATION
ORDER DENSITY FUNCTIONAL
PERTURBATION THEORY
ANHARMONIC
SILICON
PHONONS

All Related Versions

Version 1, 1994-06-15, ArXiv
Published version: Solid State Communications, 91 (10), 813.

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