A diagonalization‐free optimization algorithm for solving Kohn–Sham equations of closed‐shell molecules
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26472
Abstract: A local optimization algorithm for solving the Kohn–Sham equations is presented. It is based on a direct minimization of the energy functional under the equality constraints representing the Grassmann Manifold. The algorithm does not require… read more here.
Keywords: solving kohn; algorithm solving; kohn sham; optimization algorithm ... See more keywords