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29 March 2024
 
  » arxiv » cond-mat/0304643

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An ab-initio many-body method for electronic structure calculations of solids. I. Description of the method
I. Schnell ; G. Czycholl ; R.C. Albers ;
Date 28 Apr 2003
Subject cond-mat
AbstractWe propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from a standard band-structure calculation for an effective one-particle Hamiltonian approximately describing the material of interest. This yields a suitable set of one-particle basis functions, from which well localized Wannier functions can be constructed using a method proposed by Marzari and Vanderbilt. Within this (minimal) basis of localized Wannier functions the matrix elements of the non-interacting (one-particle) Hamiltonian as well as the Coulomb matrix elements can be calculated. The result is a many-body Hamiltonian in second quantization with parameters determined from first principles calculations for the material of interest. The Hamiltonian is in the form of a multi-band Hamiltonian in second quantization (a kind of extended, multi-band Hubbard model) such that all the standard many-body methods can be applied. We explicitly show how this approach can be solved in the simplest many-body approximation, the mean-field Hartree-Fock approximation (HFA), which takes into account exact exchange and corrects for self-interaction effects.
Source arXiv, cond-mat/0304643
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