Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory

✍ Scribed by J.-L. Fattebert

• Book ID: 104022002
• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 377 KB
• Volume: 229
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1016/j.jcp.2009.09.035

✦ Synopsis

An Accelerated Block Preconditioned Gradient (ABPG) method is proposed to solve electronic structure problems in Density Functional Theory. This iterative algorithm is designed to solve directly the non-linear Kohn-Sham equations for accurate discretization schemes involving a large number of degrees of freedom. It makes use of an acceleration scheme similar to what is known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of convergence for large scale applications using a finite difference discretization and multigrid preconditioning.