Physiatrist
发表于 2025-3-28 14:54:30
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fibroblast
发表于 2025-3-28 19:01:20
Surface Modeling in LCAO Calculations of Metal OxidesTo model the electronic structure of surface states of crystals three basic approaches are used: the cluster, slab (single and periodic), and semi-infinite crystal models. The latter is the most exact because it takes into account all the atoms of the crystal with a surface.
尊重
发表于 2025-3-29 01:06:29
Robert A. EvarestovComprehensive treatment of quantum chemistry of solids exceeding the scope of already existing books.Appeals also to materials scientists.Includes supplementary material:
关心
发表于 2025-3-29 06:20:05
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忍耐
发表于 2025-3-29 08:57:46
Introductiontry and solid-state physics. The book by Fulde presented the problem of electron correlations in molecules and solids in a unified form. The common feature of these fields is also the use of the LCAO (linear combination of atomic orbitals) approximation: being from the very beginning the fundamental
Estrogen
发表于 2025-3-29 14:56:40
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sleep-spindles
发表于 2025-3-29 18:34:48
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mastoid-bone
发表于 2025-3-29 21:32:34
Hartree-Fock LCAO Method for Periodic Systems be modeled by the nonrelativistic Hamiltonian having the form . where . are the coordinates of electrons (. = 1, 2, ..., 2.), . are the coordinates of nuclei (. = 1, 2, ..., .) and .(., .) is the energy of the Coulomb interaction of electrons and nuclei: . The Hamiltonian (4.1) is approximate as it
MORT
发表于 2025-3-30 02:47:57
Electron Correlations in Molecules and Crystals.. This interaction creates a correlation hole around any electron, . the probability to find any pair of electrons at the same point of spin-coordinate space is zero. From this point of view only the Hartree product . of molecular or crystalline spin-orbitals .(.): . is a completely uncorrelated fu
大沟
发表于 2025-3-30 06:10:24
Semiempirical LCAO Methods for Molecules and Periodic Systems molecules . Later, at the beginning of the 1970s, these approaches were extended to crystalline solids and allowed calculations of their properties to be made in the period when the first-principles HF LCAO calculations for solids were practically unreliable. The limitations of