使熄灭 发表于 2025-3-23 13:28:04
Electron-Pair Densities of AtomsEven when the time evolution is not concerned, an N-electron wave function Ψ(..,…,..) involves the 3N spatial coordinates .. and the N spin coordinates σ. of the electrons, where .. ≡ (r.,σ.) is the combined position-spin coordinates of the electron k. Clearly, the interpretation and analysis of sucRAFF 发表于 2025-3-23 17:45:03
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Functional N-representability in Density Matrix and Density Functional Theory: An Illustration for Htheory. The latter still lacks a complete solution, although much progress has been accomplished in setting up several N-representability conditions [.–.] and in developing alternative approaches to this problem [.]. The former has been solved for the case of ensembles [.] but still remains unsolved for pure states [.].掺和 发表于 2025-3-24 01:52:30
Intracule and Extracule Densities: Historical Perspectives and Future Prospects of two electrons and aimed at gaining insights into the physical consequences of electron correlation. More recently, the balance has shifted in the direction of using information from electron-pair densities to develop faster computational methods for high-level, many-electron calculations.烧烤 发表于 2025-3-24 02:43:18
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