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arXiv physics/0407107physics.chem-phphysics.atom-ph
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非定域单体算符到定域算符的转换:Slater势的再认识

The conversion of nonlocal one-body operators into local ones: The Slater potential revisited

James P. Finley

摘要:

单粒子薛定谔方程被认为是,例如,Hartree-Fock方程,包含一个非局部算子,例如,Hartree-Fock交换算符,其中该算符依赖于确定态的单粒子密度矩阵。这种类型的单体非定域算子被转换成近似的局部势,该局部势依赖于非定域算子的核以及如上所述非定域算子也依赖的单粒子密度矩阵。当非定域算子是交换算子时,该方法产生斯莱特势。

英文摘要:

One-particle Schrodinger equations are considered, e.g., the Hartree--Fock equations, that contain a nonlocal operator, e.g., the Hartree--Fock exchange operator, where this operator depends on the one-particle density-matrix of a determinantal state. One-body nonlocal operators of this type are converted into approximate local potentials that depend on the kernel of the nonlocal operator and, also, the one-particle density matrix that, as mentioned above, the nonlocal operator also depends on. When the non-local operator is the exchange operator, the method yields the Slater potential.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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