Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals  

作　　者：Xiaoying Dai Liwei Zhang Aihui Zhou 

机构地区：[1]LSEC,Institute of Computational Mathematics and Scientific/Engineering Computing,Academy of Mathematics and Systems Science,Chinese Academy of Sciences,Beijing 100190,China [2]School of Mathematical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Numerical Mathematics(Theory,Methods and Applications)》2023年第1期1-25,共25页高等学校计算数学学报（英文版）

基　　金：This work was supported by the National Key R&D Program of China under grants 2019YFA0709600,2019YFA0709601;the National Natural Science Foundation of China under grant 12021001.

摘　　要：To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations.In 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 properly.In addition,we present a feasible and efficient approach to get suitable time step sizes and report some numerical experiments to validate our theory.

关 键 词：Gradient flow based model density functional theory orthogonality preserving scheme convergence temporal discretization 

分 类 号：O174[理学—数学]