@Article{NMTMA-16-1,
author = {Dai , XiaoyingZhang , Liwei and Zhou , Aihui},
title = {Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals},
journal = {Numerical Mathematics: Theory, Methods and Applications},
year = {2023},
volume = {16},
number = {1},
pages = {1--25},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {2079-7338},
doi = {https://doi.org/10.4208/nmtma.OA-2022-0026 },
url = {http://global-sci.org/intro/article_detail/nmtma/21341.html}
}