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

Data di pubblicazione: 1 Set 1994

RivistaFonte dati: ARCHIVIO

We present a formulation of third-order density-functional perturbation theory which is manifestly invariant with respect to unitary transformations 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.

Editore
Pergamon
Fonte
Solid state communications
ID archivio
6582f7ec8fe3eaf04c299e62b685eaab
Riferimenti
Volume: 91 Issue: 10 Pages: 813-816