Wave-Function-Based Embedding Potential for Ion-Covalent Crystals

Igor Vasilievich Abarenkov, Maksim Anatolievich Boyko

Результат исследований: Научные публикации в периодических изданияхОбзор литературы

1 цитирование (Scopus)

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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 a short-range. Different methods should be used to generate different components. A number of app
Язык оригиналаанглийский
Страницы (с-по)211-236
ЖурналInternational Journal of Quantum Chemistry
Том116
Номер выпуска3
DOI
СостояниеОпубликовано - 2016

Отпечаток

Wave functions
embedding
wave functions
Ions
Crystals
crystals
ions
Defects
defects
Application programs

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Wave-Function-Based Embedding Potential for Ion-Covalent Crystals. / Abarenkov, Igor Vasilievich; Boyko, Maksim Anatolievich.

В: International Journal of Quantum Chemistry, Том 116, № 3, 2016, стр. 211-236.

Результат исследований: Научные публикации в периодических изданияхОбзор литературы

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T1 - Wave-Function-Based Embedding Potential for Ion-Covalent Crystals

AU - Abarenkov, Igor Vasilievich

AU - Boyko, Maksim Anatolievich

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N2 - 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 a short-range. Different methods should be used to generate different components. A number of app

AB - 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 a short-range. Different methods should be used to generate different components. A number of app

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