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Spectral renormalization method for the solution of the Kohn-Sham equation

Banff International Research Station for Mathematical Innovation and Discovery

In this talk, we introduce the spectral renormalization method to solve the Kohn-Sham equation. The idea is to renormalize the electron density of orbital and recast the Kohn-Sham equation as a fixed point equation in spectral space. The resulting system is then numerically solved by implementing a direct renormalized fixed point iteration scheme which conserves the total number of atoms. One interesting aspect of the proposed method is that the electronic ground state energy and density are computed simultaneously. We implement the spectral renormalization scheme on a benchmark problems that include the strongly correlated electronic system using the KS equation and Hartree potential.

Mathematics; Partial differential equations; Quantum theory; Applied mathematics

video/mp4

Author affiliation: Florida State University

2020-12-09

Attribution-NonCommercial-NoDerivatives 4.0 International

http://hdl.handle.net/2429/76711

Unreviewed

http://creativecommons.org/licenses/by-nc-nd/4.0/