草率女
发表于 2025-3-23 11:46:09
https://doi.org/10.1057/9780230113473stent formulation of the discontinuous dependence of . . on the particle number and its effect on the spatial form of . . and charge transfer within the system have been presented. The recently developed direct approximations of the long- and short-range components of . . have been overviewed.
affect
发表于 2025-3-23 17:43:44
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存在主义
发表于 2025-3-23 19:08:13
Exchange and correlation in density functional theory of atoms and molecules, corresponding potential for arbitrary mixed-state systems and approximation to the correlation energy and potential for a specific class of mixed-state systems are proposed. They are expressible in terms of any approximate functional of the density for the exchange energy and correlation energy, respectively, known for pure-state systems.
Statins
发表于 2025-3-23 22:47:39
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Confidential
发表于 2025-3-24 04:13:09
Local-scaling transformation version of density functional theory: Generation of density functionales. In addition, the explicit construction of analytic density functionals for the energy, via local-scaling transformations, is discussed and is exemplified for the particular case of the Hartree-Fock approximation for atoms. Finally, applications of local-scaling transformations to the direct solution of the Kohn-Sham equations are reviewed.
肿块
发表于 2025-3-24 09:31:16
Density functionals: Where do they come from, why do they work?,emistry. We show that local (LSD) and semi-local functionals work because they usefully model the exchange-correlation hole around an average electron, rather than by yielding accurate results at all electron positions. We discuss the system-averaged hole at small interelectronic separations, where
毕业典礼
发表于 2025-3-24 14:42:35
Exchange and correlation in density functional theory of atoms and molecules,initions compared. The ways of their determination and their long-range properties are discussed. General expressions for the exchange and correlation energy and the long-range asymptotic form of the exchange potential are obtained for mixed-state systems. Line-integral expressions for the exchange
轻打
发表于 2025-3-24 18:03:09
Analysis and modelling of atomic and molecular kohn-sham potentials,-correlation potential . . have been overviewed. The discussion has been focused on the most recent developments in the theory, such as the construction of . . from the correlated densities, the methods to obtain total energy and energy differences from the potential, and the orbital dependent appro
Facet-Joints
发表于 2025-3-24 21:12:36
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Incise
发表于 2025-3-25 01:01:50
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