Skip to main content
Article thumbnail
Location of Repository

High-order density-matrix perturbation theory

By Michele Lazzeri and Francesco Mauri


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
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • https://hal.archives-ouvertes.... (external link)
  • https://hal.archives-ouvertes.... (external link)
  • https://hal.archives-ouvertes.... (external link)
  • Suggested articles

    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.