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.
Third-order density-functional perturbation theory: A practical implementation with applications to anharmonic couplings in Si / Debernardi, A.; Baroni, S. - In: SOLID STATE COMMUNICATIONS. - ISSN 0038-1098. - 91:10(1994), pp. 813-816. [10.1016/0038-1098(94)90654-8]
Third-order density-functional perturbation theory: A practical implementation with applications to anharmonic couplings in Si
Baroni, S
1994-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
