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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書目名稱Quantum Chemistry of Solids影響因子(影響力)學科排名




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書目名稱Quantum Chemistry of Solids讀者反饋學科排名

ARBOR

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.

等待

統(tǒng)治人類

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

radiograph

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

Militia

運動性

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

ferment

crumble

Mortar

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.