LEVER
发表于 2025-3-28 16:30:17
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特征
发表于 2025-3-28 20:52:10
Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications,ection 2). In practice, the density functional for the exchange-correlation energy must be approximated. The local spin density approximation (Section 3) has proved to be simple, tractable, and usefully accurate, despite its typical overestimation of bonding or cohesive energies.
mechanical
发表于 2025-3-29 01:13:29
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贪婪性
发表于 2025-3-29 03:35:49
https://doi.org/10.1007/978-1-4614-5888-3 systems are based on the Kohn-Sham version of the density functional theory (Hohenberg and Kohn 1964, Kohn and Sham 1965, Levy and Perdew 1985). The computational effort of the Kohn-Sham theory scales as the cubic of the number of atoms. It therefore has a severe limitation on the size of the system which can be studied.
vitrectomy
发表于 2025-3-29 10:47:33
https://doi.org/10.1057/9780230598461its nearest neighbors offered good prospects for both semi-empirical and first principles approaches. . With description of more distant atoms given by the simpler CF, the ligand field model already shows the main features of a modern cluster scheme:
极微小
发表于 2025-3-29 14:58:50
Book 1996ge systems and to predict physical and chemicalproperties. Both theoretical content and computational methodology aredeveloping at a pace which offers researchers new opportunities inareas such as quantum chemistry, cluster science, and solid statephysics. .This volume contains ten contributions by
抱怨
发表于 2025-3-29 16:51:22
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installment
发表于 2025-3-29 22:37:37
Electronic Structure of Solid-State Systems via the Divide-and-Conquer Method, systems are based on the Kohn-Sham version of the density functional theory (Hohenberg and Kohn 1964, Kohn and Sham 1965, Levy and Perdew 1985). The computational effort of the Kohn-Sham theory scales as the cubic of the number of atoms. It therefore has a severe limitation on the size of the system which can be studied.