A ground-state-directed optimization scheme for the Kohn-Sham energy

Phys Chem Chem Phys. 2008 Sep 21;10(35):5344-8. doi: 10.1039/b807639a. Epub 2008 Jul 21.

Abstract

Kohn-Sham density-functional calculations are used in many branches of science to obtain information about the electronic structure of molecular systems and materials. Unfortunately, the traditional method for optimizing the Kohn-Sham energy suffers from fundamental problems that may lead to divergence or, even worse, convergence to an energy saddle point rather than to the ground-state minimum--in particular, for the larger and more complicated electronic systems that are often studied by Kohn-Sham theory nowadays. We here present a novel method for Kohn-Sham energy minimization that does not suffer from the flaws of the conventional approach, combining reliability and efficiency with linear complexity. In particular, the proposed method converges by design to a minimum, avoiding the sometimes spurious solutions of the traditional method and bypassing the need to examine the structure of the provided solution.

Publication types

  • Research Support, Non-U.S. Gov't