title: Wave-function-based embedding potential for ion-covalent crystals
metadata.name: dc.contributor.author
metadata.value: Abarenkov, I
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Boyko, M
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2016-04-11T07:33:50Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2016-04-11T07:33:50Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2015-11-11
metadata.lang: -
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/2048
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: Many important properties of crystals are the result of the local defects. However, when one address directly the problem of a crystal with a local defect one must consider a very large system despite the fact that only a small part of it is really essential. This part is responsible for the properties one is interested in. By extracting this part from the crystal one obtains a so-called cluster. At the same time, properties of a single cluster can deviate significantly from properties of the same cluster embedded in crystal. In many cases, a single cluster can even be unstable. To bring the state of the extracted cluster to that of the cluster in the crystal one must apply a so-called embedding potential to the cluster. This article discusses a case study of embedding for ion-covalent crystals. In the case considered, the embedding potential has two qualitatively different components, a long-range (Coulomb), and ashort-range. Different methods should be used to generate different components. A number of approximations are used in the method of generating an embedding potential. Most of these approximations are imposed to make the equations and their derivation simple and these approximations can be easily lifted. Besides, the one-determinant approximation for the
  wave function is used. This is a reasonably good approximation for ion-covalent systems with closed shells, which simplifies the problem considerably and makes it tractable. All employed approximations are explicitly stated and discussed. Every component of generation methods is described in details. The proofs of used statements are provided in a relevant appendix.
metadata.lang: en_GB
metadata.name: dc.description.sponsorship
metadata.value: Russian Foundation for Basic Research grant 15-03-07543, St. Petersburg State University grant 11.38.261.2014
metadata.lang: en_GB
metadata.name: dc.language.iso
metadata.value: en
metadata.lang: en_GB
metadata.name: dc.publisher
metadata.value: John Wiley & Sons
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: ion-covalent crystal
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: electronic structure
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: embedding
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: cluster
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: Wave-function-based embedding potential for ion-covalent crystals
metadata.lang: en_GB
metadata.name: dc.type
metadata.value: Article
metadata.lang: en_GB
resources.filename: Abarenkov_et_al-2016-International_Journal_of_Quantum_Chemistry.pdf
resources.url: https://dspace.spbu.ru/bitstream/11701/2048/1/Abarenkov_et_al-2016-International_Journal_of_Quantum_Chemistry.pdf
resources.format: Adobe PDF
resources.size: 1,58 MB