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

Abstract

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.

Locations

• arXiv (Cornell University) - View - PDF
• Numerical Mathematics Theory Methods and Applications - View - PDF