A ground-state-directed optimization scheme for the Kohn-Sham energy.
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.
Høst
Stinne
S
Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, DK-8000, Arhus C, Denmark. stinne@chem.au.dk
Jansík
Branislav
B
Olsen
Jeppe
J
Jørgensen
Poul
P
Reine
Simen
S
Helgaker
Trygve
T