Towards bulk based preconditioning for quantum dotcomputations

Conference · Thu May 25 00:00:00 EDT 2006

OSTI ID:918930

Dongarra, Jack; Langou, Julien; Tomov, Stanimire; Channing, Andrew; Marques, Osni; Vomel, Christof; Wang, Lin-Wang

This article describes how to accelerate the convergence of Preconditioned Conjugate Gradient (PCG) type eigensolvers for the computation of several states around the band gap of colloidal quantum dots. Our new approach uses the Hamiltonian from the bulk materials constituent for the quantum dot to design an efficient preconditioner for the folded spectrum PCG method. The technique described shows promising results when applied to CdSe quantum dot model problems. We show a decrease in the number of iteration steps by at least a factor of 4 compared to the previously used diagonal preconditioner.

• Research Organization: COLLABORATION - U.Tennessee
• Sponsoring Organization: USDOE
• DOE Contract Number: DE-AC02-05CH11231
• OSTI ID: 918930
• Report Number(s): LBNL-61559; R&D Project: K11117; BnR: KJ0101030; TRN: US200819%%507
• Resource Relation: Conference: HPCNano SC05, Seattle, WA, Nov 14-18,2005
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS
CONVERGENCE
DESIGN
HAMILTONIANS
QUANTUM DOTS