RECUR
发表于 2025-3-28 17:35:58
Application of the Irrotational Component Approximation to Nonspherical Density Atoms,sphericalized by ensemble averaging the different orientations (see e.g. Appendix D). Thus, in order that these atoms be represented in a more physically correct manner, and thereby obtain their properties more accurately, the nonsphericity of the density must be taken into account .
apropos
发表于 2025-3-28 19:58:42
Introduction,ntal density functional theory (Q-DFT) is the description of a quantum-mechanical system of electrons in terms of . and their . within the framework of . theory. The theory is based on a similar description of Schrödinger theory in terms of quantal sources and fields . This “classica
金丝雀
发表于 2025-3-29 01:59:20
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overhaul
发表于 2025-3-29 06:14:21
Quantal Density Functional Theory, one of . with equivalent density .(.). The existence of such a model system is an .. From the model system, it is then possible to obtain the energy . of the interacting system as well as its first ionization potential . (or electron affinity .). As the fermions of the model system are noninteracti
CLOWN
发表于 2025-3-29 07:50:47
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HILAR
发表于 2025-3-29 14:49:27
Nonuniqueness of the Effective Potential Energy and Wave Function in Quantal Density Functional The..(.), or equivalently of the electron-interaction potential energy function ..(.) of the model . system of noninteracting fermions. . ground state KS-DFT maps an interacting system in its . state to an . system that is also in its . state. As the density .(.) of the interacting and noninteracting f
垫子
发表于 2025-3-29 18:12:45
, Approximations Within Quantal Density Functional Theory,le, in the Hartree approximation (see also .), one chooses a wave function that is a product of single-particle spin-orbitals. The Hartree wave function does not obey the Pauli exclusion principle, as it is not antisymmetric in an interchange of the coordinates of the electrons including its spi
DEVIL
发表于 2025-3-29 22:51:06
Analytical Asymptotic Structure in the Classically Forbidden Region of Atoms,sult that is rigorous; (b) the derivation can lead to physical insights; (c) it obviates the need for numerical work in those regions of space where the analytical results are valid; (d) the analytical results help in confirming the correctness of the numerical component of the calculation by the re
Integrate
发表于 2025-3-30 00:16:06
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exostosis
发表于 2025-3-30 04:14:01
Application of the Q-DFT Hartree Uncorrelated Approximation to Atoms,alent density .(.) and energy . are obtained. For this mapping, the corresponding expressions for the local electron-interaction potential energy . of the model fermions, and the energy ., contain Correlation-Kinetic components. If the model system is constructed with the Correlation-Kinetic contrib