Abstract
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 Schrödinger 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.
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Acknowledgments
We would like thank the anonymous referees for their comments so instructive. This research of R. Li was supported in part by the National Basic Research Program of China (2011CB309704) and Fok Ying Tong Education and NCET in China. T. Lu was supported in part by NSFC (Grant No. 11011130029, 91230107).
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Cai, Z., Fan, Y., Li, R. et al. Quantum hydrodynamic model of density functional theory. J Math Chem 51, 1747–1771 (2013). https://doi.org/10.1007/s10910-013-0176-1
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DOI: https://doi.org/10.1007/s10910-013-0176-1