不同
发表于 2025-3-21 16:11:42
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ARBOR
发表于 2025-3-21 23:40:57
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
发表于 2025-3-22 02:59:48
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统治人类
发表于 2025-3-22 07:00:28
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
发表于 2025-3-22 12:35:23
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
发表于 2025-3-22 13:17:05
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运动性
发表于 2025-3-22 20:07:23
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
发表于 2025-3-22 23:58:31
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crumble
发表于 2025-3-23 04:03:49
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Mortar
发表于 2025-3-23 06:09:47
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.