作者：
Xiaoying DaiLiwei ZhangAihui ZhouLSEC
Institute of Computational Mathematics and Scientific/Engineering ComputingAcademy of Mathematics and Systems ScienceChinese Academy of SciencesBeijing 100190China School of Mathematical Sciences
University of Chinese Academy of SciencesBeijing 100049China
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure *** this paper,we propose and analyze a class of iteration schemes for the di...
详细信息
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure *** this paper,we propose and analyze a class of iteration schemes for the discretized Kohn-Sham Density Functional Theory model,with which the iterative approximations are guaranteed to converge to the Kohn-Sham orbitals without any orthogonalization as long as the initial orbitals are orthogonal and the time step sizes are given *** addition,we present a feasible and efficient approach to get suitable time step sizes and report some numerical experiments to validate our theory.
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