Third-order density-functional perturbation theory

Data di pubblicazione: 15 Giu 1994

Fonte dati: ARCHIVIO

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 called2n+ 1'theorem. Our implementation is demonstrated with the calculation of the third-order anharmonic coupling coefficients for some high-simmetry phonons in Silicon.

ID archivio
ee3384c437b7bba6fa2305e5ee0a8757
Riferimenti
Issue: cond-mat/9406063