Dirac density matrix and the Legendre transform of the kinetic energy generated by one-dimensional model potentials

被引:1
|
作者
Howard, IA
March, NH
机构
[1] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium
[2] DIPC, E-20080 San Sebastian, Spain
[3] Univ Oxford, Oxford, England
来源
关键词
D O I
10.1088/0305-4470/39/3/009
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
In density functional theory, the single-particle kinetic energy is still not known in an orbital-free form. The natural tool to calculate such kinetic energy for a given one-body potential V is the Dirac density matrix gamma. Here, by first taking solvable one-dimensional examples, and in particular the sech(2)(x) potential, forms for the Dirac density matrix are exhibited in terms of the potential.This in turn generates the Legendre transform of the single-particle kinetic energy. Finally, one-dimensional perturbation theory for the kinetic energy density, summed to all orders in V, is presented in the appendix.
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页码:565 / 576
页数:12
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