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Titlebook: Quantum Chemistry of Solids; LCAO Treatment of Cr Robert A. Evarestov Book 2012Latest edition Springer-Verlag Berlin Heidelberg 2012 Hartre

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發(fā)表于 2025-3-21 16:11:42 | 只看該作者 |倒序?yàn)g覽 |閱讀模式
書(shū)目名稱(chēng)Quantum Chemistry of Solids
副標(biāo)題LCAO Treatment of Cr
編輯Robert A. Evarestov
視頻videohttp://file.papertrans.cn/782/781063/781063.mp4
概述Basic theoretical book or low dimensional systems and nanostructures (surfaces, nanotubes, point defects).Explains the efficiency of scalar-relativistic LCAO method for solids.Describes phase transiti
叢書(shū)名稱(chēng)Springer Series in Solid-State Sciences
圖書(shū)封面Titlebook: Quantum Chemistry of Solids; LCAO Treatment of Cr Robert A. Evarestov Book 2012Latest edition Springer-Verlag Berlin Heidelberg 2012 Hartre
描述Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods? applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. .The second part deals with the applications of LCAO methods? for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization.? In the second edition two new chapters are added in the application part II of the book. .?Chapter 12? deals with the recent LCAO calculations and illustrates? the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13
出版日期Book 2012Latest edition
關(guān)鍵詞Hartree-Fock (Kohn-Sham) LCAO calculations; dielectric constants of crystals; first principles LCAO ca
版次2
doihttps://doi.org/10.1007/978-3-642-30356-2
isbn_softcover978-3-642-43041-1
isbn_ebook978-3-642-30356-2Series ISSN 0171-1873 Series E-ISSN 2197-4179
issn_series 0171-1873
copyrightSpringer-Verlag Berlin Heidelberg 2012
The information of publication is updating

書(shū)目名稱(chēng)Quantum Chemistry of Solids影響因子(影響力)




書(shū)目名稱(chēng)Quantum Chemistry of Solids影響因子(影響力)學(xué)科排名




書(shū)目名稱(chēng)Quantum Chemistry of Solids網(wǎng)絡(luò)公開(kāi)度




書(shū)目名稱(chēng)Quantum Chemistry of Solids網(wǎng)絡(luò)公開(kāi)度學(xué)科排名




書(shū)目名稱(chēng)Quantum Chemistry of Solids被引頻次




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發(fā)表于 2025-3-21 23:40:57 | 只看該作者
Introductionature of these fields is also the use of the LCAO (linear combination of atomic orbitals) approximation: being from the very beginning the fundamental principle of molecular quantum chemistry, LCAO only recently became the basis of the first-principles calculations for periodic systems.
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Space Groups and Crystalline Structuress irreducible representations. The group G includes both translations, operations from the point groups of symmetry and combined operations. The application of symmetry transformations means splitting all space into systems of equivalent points known also as Wyckoff positions in crystals, irrespecti
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發(fā)表于 2025-3-22 12:35:23 | 只看該作者
LCAO Calculations of Perfect-Crystal Propertiesproperties and properties, defined by the total energy and its derivatives; and the magnetic ordering in crystals. We demonstrate that the use of hybrid exchange-correlation functional allows reproducing the equilibrium volumes and structural, electronic, dielectric, and vibrational properties of pa
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Surface Modeling in LCAO Calculations of Metal Oxidesnic structure of surface states of crystals, three basic approaches are used: the cluster, slab (single and periodic), and semi-infinite crystal models. In the . model, a crystal with a surface is approximated by a slab of finite thickness. The symmetry group of this model (diperiodic or layer group
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Space Groups and Crystalline Structuresttice parameters and additional data if there exist occupied Wyckoff positions with free parameters in the coordinates. We briefly discuss the 15 crystal-structure types ordered by the space-group index.
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