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.
1994
91
10
813
816
https://arxiv.org/abs/cond-mat/9406063
Debernardi, A.; Baroni, S
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/12904
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