Quantum hydrodynamic model of density functional theory

被引:11
作者
Cai, Zhenning [1 ]
Fan, Yuwei [1 ]
Li, Ruo [1 ,2 ,3 ]
Lu, Tiao [1 ,2 ,3 ]
Yao, Wenqi [1 ]
机构
[1] Peking Univ, Sch Math Sci, Beijing 100871, Peoples R China
[2] Peking Univ, LMAM, CAPT, Beijing 100871, Peoples R China
[3] Peking Univ, HEDPS, Beijing 100871, Peoples R China
关键词
Density functional theory; Wigner equation; Moment closure; Quantum hydrodynamics; REGULARIZED MOMENT METHOD; ELECTRON-GAS; CORRELATION-ENERGY; GROUND-STATE; THERMODYNAMICS; REPRESENTATION; ACCURATE; SYSTEMS; PHYSICS; ATOM;
D O I
10.1007/s10910-013-0176-1
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
In this paper, we extend the method in Cai et al. (J Math Phys 53:103503, 2012) to derive a class of quantum hydrodynamic models for the density-functional theory (DFT). The most popular implement of DFT is the Kohn-Sham equation, which transforms a many-particle interacting system into a fictitious non-interacting one-particle system. The Kohn-Sham equation is a non-linear Schrodinger equation, and the corresponding Wigner equation can be derived as an alternative implementation of DFT. We derive quantum hydrodynamic models of the Wigner equation by moment closure following Cai et al. (J Math Phys 53:103503, 2012). The derived quantum hydrodynamic models are globally hyperbolic thus locally wellposed. The contribution of the Kohn-Sham potential is turned into a nonlinear source term of the hyperbolic moment system. This work provides a new possible way to solve DFT problems.
引用
收藏
页码:1747 / 1771
页数:25
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