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High-order density-matrix perturbation theory

By Michele Lazzeri and Francesco Mauri

Abstract

4 pagesWe present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the Kohn-Sham wavefunctions. It has the following advantages: (i) it allows a simple derivation for the expression for the high order derivatives of the density matrix; (ii) in extended insulators, the treatment of uniform-electric-field perturbations and of the polarization derivatives is straightforward

Topics: [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Publisher: American Physical Society
Year: 2003
OAI identifier: oai:HAL:hal-00019394v1
Provided by: Hal-Diderot
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