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Titlebook: Local Density Approximations in Quantum Chemistry and Solid State Physics; Jens Peder Dahl,John Avery Book 1984 Springer Science+Business

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書目名稱Local Density Approximations in Quantum Chemistry and Solid State Physics
編輯Jens Peder Dahl,John Avery
視頻videohttp://file.papertrans.cn/588/587612/587612.mp4
圖書封面Titlebook: Local Density Approximations in Quantum Chemistry and Solid State Physics;  Jens Peder Dahl,John Avery Book 1984 Springer Science+Business
描述The· simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from place to place. A much more detailed picture is provided by the many-electron wavefunction. This quantity shows not only the arrangement of the electrons with respect to the nuclei, but also the arrangement of the electrons with respect to each other, and it allows the evaluation of the total energy and other properties. The many-electron wavefunction is in principle obtained by solving the many-electron Schrodinger equation for the motion of the interacting electrons under the influ- ence of the nuclei, but in practice the equation is unsolvable, and it is necessary to proceed by methods of approximation. Needless to say, .such methods will as a rule depend on the complexity of the system considered.
出版日期Book 1984
關(guān)鍵詞Energie; chemistry; distribution; electrons; spectroscopy; spin
版次1
doihttps://doi.org/10.1007/978-1-4899-2142-0
isbn_softcover978-1-4899-2144-4
isbn_ebook978-1-4899-2142-0
copyrightSpringer Science+Business Media New York 1984
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Density Functional Theory and Local Potential Approximations from Momentum Space Considerationsange potential in the Hartree-Fock equations or from the exchange-correlation term in the density functional expression for the energy. These correspond respectively to the Slater and Kohn-Sham-Gaspar approaches to the derivation of the .. exchange potential, i.e. .=1 and .=2/3 respectively in the x. exchange potential.
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The Mechanics of and an Equation for the Electronic Charge Densityector differential equation for the charge density. Taking the divergence of both sides of this equation yields a fourth-order partial differential equation determining . in terms of the external potential.
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The Constrained Search Approach, Mappings to External Potentials, and Virial-Like Theorems for Electe information embedded within its ground-state wave-function. Specifically, as proved by Hohenberg and Kohn, a ground-state electron density contains sufficient information to determine the more complicated ground-state wavefunctions..
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