有限维正则化科恩-沈迭代的收敛性保证
Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions.
作者信息
Penz Markus, Laestadius Andre, Tellgren Erik I, Ruggenthaler Michael
机构信息
Max Planck Institute for the Structure and Dynamics of Matter, 22761 Hamburg, Germany.
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, 0315 Oslo, Norway.
出版信息
Phys Rev Lett. 2019 Jul 19;123(3):037401. doi: 10.1103/PhysRevLett.123.037401.
Abstract
The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density.
摘要
在有限维度中，采用莫罗-约西达正则化通用利布泛函和自适应阻尼步长的广义密度泛函理论的精确科恩-沈迭代被证明收敛于正确的基态密度。
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