Embedding and atomic orbitals hybridization

Abarenkov, I. V.; Boyko, Maksim A.; Sushko, Peter V.

doi:10.1002/qua.22820

Cited by 9 publications

(6 citation statements)

References 42 publications

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“…In [34], hybrid atomic orbitals were used as the orbitals of the nearest cluster environment. In the present work, similar to [32,33], the nearest environment is modeled using a simplified scheme.…”

Section: Far and Near Environment Potentialsmentioning

confidence: 99%

Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

2015

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K and L X-ray emission spectra of Mg atoms in a MgO crystal are calculated. The wave functions and energies of the crystal needed for calculating the intensities of these spectra are obtained in calculations of crystalline clusters by the embedding potential method. In this method, a finite cluster is considered instead of an infinite crystal and the effect of the crystalline environment on the cluster is simulated by a potential that is usually called the "embedding potential." The electronic structure of clusters of different sizes and geometries in the embedding potential field is calculated by the Hartree-Fock and density functional methods. Qualitative agreement between calculated spectra and experimental data testifies that the embedding potential correctly describes the effect of the crystalline environment on the cluster.

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Section: Far and Near Environment Potentialsmentioning

confidence: 99%

Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

2015

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“…To perform such a strong electron localisation, one should remove the orthonormal constraint on the wave functions, which necessitates the switch from canonical Hartree-Fock (and correspondingly Kohn-Sham in DFT) equations and their orbital solutions to noncanonical orbitals, subject to Adams-Gilbert equations (Danyliv and Kantorovich, 2004;Danyliv et al, 2007). Much effort has, therefore, concentrated on the derivation of appropriate embedding schemes (Abarenkov et al, 2011;Abarenkov and Tupitsyn, 2001;Antes and Thiel, 1999;Danyliv and Kantorovich, 2004;Danyliv et al, 2007;Guo et al, 2012;He et al, 2009;Hégely et al, 2016;Huzinaga et al, 1987;Kantorovich, 1983Kantorovich, , 1988Laino et al, 2006;Manby et al, 2012;Milov et al, 2015;Seijo and Barandiarán, 1996;Shidlovskaya, 2002;Tchougréeff, 1999Tchougréeff, , 2016Wesolowski et al, 2015). In this respect, the external potential can originate from the surroundings, represented by their charge density, giving rise to the family of so-called Density-Functional…”

Section: Many Electron Problem Electron Groups Localisation and Strmentioning

confidence: 99%

“… The cluster termination employed for semi-covalent materials -cf. the popular hydrogen termination with the semiempirical link atom and ab initio separable potential operator approaches (Abarenkov et al, 2011;Abarenkov and Tupitsyn, 2001;Antes and Thiel, 1999;Nasluzov et al, 2003;Sushko et al, 2000) and the use of the anti-symmetrised product of strictly localized geminals (Tchougréeff, 1999);…”

Section: Electronic Structure Of the Defect Containing System And Thementioning

confidence: 99%

Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

Catlow

Buckeridge

Farrow

et al. 2017

Handbook of Solid State Chemistry

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Computational modeling techniques are now standard tools in solid‐state science. They are used routinely to model and predict structures, to investigate defect, transport, and spectroscopic properties of solids, to simulate sorption and diffusion, to develop models for nucleation and growth of solids, and increasingly to model and predict reaction mechanisms. They are applied to bulk solids, surfaces, and nanostructures, and successful applications are reported for all major classes of solid: metals, semiconductors, inorganic and ceramic materials, and molecular crystals. Modeling methods are now indeed tools that are used to guide, interpret, and predict experiment.

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“…In [75] , a number of simple trial potentials with parameters are selected and parameters are defined with the trial and error method to reproduce a number of specifically chosen properties of the cluster in a crystal. One-center and multicenter potentials were used.…”

Section: Short-range Embeddingmentioning

confidence: 99%

Wave‐function‐based embedding potential for ion‐covalent crystals

Abarenkov

Boyko

2015

Int J of Quantum Chemistry

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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 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. V C 2015 Wiley Periodicals, Inc. DOI: 10.1002/qua.25041Introduction An immediate solution of the Schroedinger equation for a real crystal is impossible due to an enormous number of particles in the system and a complicated system structure. However, a real crystal consists of similar, almost identical, repeating parts. Therefore, one can substitute a real crystal with its model as an infinite system with translational symmetry. This model is usually referred to as a perfect crystal. The first methods which were applied to a perfect crystal problem are: the WignerSeitz cell method, [1,2] the tight-binding method, [3,4] the orthogonalized plane wave method, [5] the augmented plane wave method, [6] the Korringa-Kohn-Rostoker method [7,8] and their modifications. There are, at present, a wide variety of methods that can be used to calculate the perfect crystals properties. However, many technologically important crystal properties are the result of crystal defects and impurities. These defects and impurities break down the perfect crystal translational symmetry. Many of these defects are local and their properties are determined by a comparatively small region of the crystal. Although the actual region is small, it is still part of the large system. There are two general approaches to this problem. One of them uses the well-developed methods of band structure calculations. The system is accord...

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Embedding and atomic orbitals hybridization

Cited by 9 publications

References 42 publications

Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

Wave‐function‐based embedding potential for ion‐covalent crystals

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