Portal de Periódicos da CAPES

State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

2008; Elsevier BV; Volume: 227; Issue: 15 Linguagem: Inglês

10.1016/j.jcp.2008.01.018

1090-2716

Christof Vömel, Stanimire Tomov, Osni A. Marques, Andrew Canning, Lin‐Wang Wang, Jack Dongarra,

Magnetic properties of thin films

The band edge states determine optical and electronic properties of semiconductor nano-structures which can be computed from an interior eigenproblem. We study the reliability and performance of state-of-the-art iterative eigensolvers on large quantum dots and wires, focusing on variants of preconditioned CG, Lanczos, and Davidson methods. One Davidson variant, the GD + k (Olsen) method, is identified to be as reliable as the commonly used preconditioned CG while consistently being between two and three times faster.