使困惑
发表于 2025-3-28 15:31:30
Symmetry and Localization of Crystalline OrbitalsThe quantum chemistry of solids mainly deals with those physical and chemical properties of solids that depend on the electronic structure.
adipose-tissue
发表于 2025-3-28 22:22:03
Hartree–Fock LCAO Method for Periodic SystemsThe extension of one–electron approximation (restricted, unrestricted, and restricted open–shell one–determinant Hartree–Fock methods) to periodic systems is discussed.
名次后缀
发表于 2025-3-29 00:10:23
Electron Correlations in Molecules and CrystalsThe basic principles of CI, MCSCF, and CC post-HF methods for molecules with regard to the electron correlation effects are discussed. These methods are directly extended to the crystalline solids in the framework of the molecular cluster model.
说笑
发表于 2025-3-29 04:18:22
Semiempirical LCAO Methods for Molecules and Periodic SystemsThe limitations of the first-principles HF LCAO calculations of the periodic systems are caused mainly by the necessity to evaluate of multicenter two-electron integrals whose number grows proportionally as N4 (N is the number of AOs used).
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发表于 2025-3-29 10:12:28
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兴奋过度
发表于 2025-3-29 14:21:07
Basis Sets and Pseudopotentials in Periodic LCAO CalculationsThe following three approaches to the basis-set choice define three types of methods of electronic-structure calculations in crystals : atomic-sphere (AS) methods, planewave (PW) methods, and localized atomic-like orbitals (LCAO) methods.
Hormones
发表于 2025-3-29 18:04:33
LCAO Calculations on Uranium NitridesThe pseudopotentials constructed in relativistic calculations for free atoms (relativistic core pseudopotentials—RCP) are used in the scalar-relativistic calculations of molecules and crystals, on the assumption that RCP rather accurately reflects one-electron states and properties of a system.
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发表于 2025-3-29 21:51:30
Symmetry and Modeling of BN, TiO2, and SrTiO3 NanotubesThe commensurate line groups (also called monoperiodic groups) are symmetry groups of three-dimensional objects translationally periodic along a line-stereoregular polymers, nanotubes, and nanorods. The symmetry groups of nanoribbons and nanowires (75 rod groups) form a finite subset of an infinite number of line groups.
吗啡
发表于 2025-3-29 23:54:38
Robert A. EvarestovBasic 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
混杂人
发表于 2025-3-30 08:00:44
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