史前
发表于 2025-3-28 16:44:52
Density Functional Theory and Local Potential Approximations from Momentum Space Considerationsquantities defined in the respective spaces. We shall consider next the basic theorems of density functional theory from the point of view of quantum mechanics in momentum space. We turn then to consideration of the Schrödinger equation in momentum space and in particular the Hartree-Fock equations.
mighty
发表于 2025-3-28 18:50:46
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高歌
发表于 2025-3-29 01:00:14
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平静生活
发表于 2025-3-29 06:24:19
Density, Total Energy and Chemical Potential of Atomic Ions and some Moleculesction 2, we briefly consider first the one-electron treatment of atoms and molecules given by Thomas and Fermi. in terms of .(r→), with its extension to include exchange, first given by Dirac.. This treatment is formally generalized to yield the Euler equation of the density functional theory which
bile648
发表于 2025-3-29 08:32:23
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举止粗野的人
发表于 2025-3-29 15:21:14
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全部
发表于 2025-3-29 19:23:14
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enormous
发表于 2025-3-29 19:45:18
Exchange-Correlation Energy Functionals in the Density Functional Formalismultiplet structure of atoms. Although trends are generally reproduced very well, some less satisfactory results are pointed out. An exact relationship between the exchange-correlation energy functional and the pair correlation function is used to make the relative success of the LSD approximation mo
整顿
发表于 2025-3-30 01:33:47
An Approach to Electron Correlation beyond the Local Spin Density Approximationed by other authors in earlier quantum chemical studies. By using this expression for a system of N interacting electrons moving in some external potential and by invoking the Hohenberg-Kohn theorem, we obtain on minimizing the total energy of the system a set of one-particle equations which are for
EWER
发表于 2025-3-30 05:28:57
The Weizsacker Term, its Corrections and Virial Partitioning in Density Functional Theoryorrect expression for an infinite homogeneous electron gas, it has been argued. that those corrections which account for the finite size of a system and for the non-uniformity of the charge density ., should involve terms of the form ∇. and of higher derivatives of ..