Coulomb embedding potential for cluster with cations at border

M.A. Boyko

Research output: Contribution to conferenceAbstract

10 Scopus citations

Abstract

In the embedding method a crystal is represented by a finite cluster cut out from the crystal and embedded into the crystal environment. The influence of the crystal environment onto the cluster is simulated by an embedding potential. The state of a single cluster can significantly deviate from the state of the same cluster in the crystal. The embedding potential is generated so as to minimize the difference between the state of the embedded cluster and the state of the same cluster in crystal. Obviously the embedding potential can be divided onto two parts: the short-range part and the long- range part. The long-range part or Coulomb embedding potential occurred to be reasonably accurate for clusters of ion-covalent crystals with cations at its border. The parameters of the Coulomb embedding potential for the crystal with fixed geometry are point effective net charges of ions. A method to determine optimal values of the Coulomb embedding potential parameters is proposed in the present work. Contrary the stan
Original languageUndefined
Pagesp. 25
StatePublished - 2014
Externally publishedYes
EventThe 14th Session of the V.A. Fock meeting on quantum and Computational Chemistry - Самара, Russian Federation
Duration: 18 Aug 201422 Aug 2014
http://english.sctms.ru/novosti_centra/20160421-03/

Other

OtherThe 14th Session of the V.A. Fock meeting on quantum and Computational Chemistry
CountryRussian Federation
CityСамара
Period18/08/1422/08/14
Internet address

Keywords

  • embedded clsuter
  • coulomb embedding
  • claster electronic structure
  • crystal electronic structure
  • crystal band structure

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