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.