An ab-initio many-body method for electronic structure calculations of solids. I. Description of the method

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dc.creatorSchnell, I.
dc.creatorCzycholl, G.
dc.creatorAlbers, R. C.
dc.date2003-04-28
dc.date.accessioned2026-07-07T02:51:02Z
dc.date.available2026-07-07T02:51:02Z
dc.descriptionWe 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.
dc.description10 pages, no figures, followed by a second paper
dc.identifierhttps://arxiv.org/abs/cond-mat/0304643
dc.identifierhttp://arxiv.org/abs/cond-mat/0304643
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/21313
dc.subjectCondensed Matter
dc.titleAn ab-initio many-body method for electronic structure calculations of solids. I. Description of the method
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