Parallel adaptive mesh refinement for electronic structure calculations

Conference · Sun Dec 01 00:00:00 EST 1996

OSTI ID:641311

Kohn, S; Weare, J; Ong, E; Baden, S

We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 641311
• Report Number(s): UCRL-JC-126043; CONF-970342-; ON: DE98051367; CNN: W-7405-Eng-48
• Resource Relation: Conference: 8. SIAM conference on parallel processing for scientific computing, Minneapolis, MN (United States), 14-17 Mar 1997; Other Information: PBD: 1 Dec 1996
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
99 MATHEMATICS
COMPUTERS
INFORMATION SCIENCE
MANAGEMENT
LAW
MISCELLANEOUS
ATOMIC MODELS
MATHEMATICAL MODELS
ELECTRONIC STRUCTURE
COMPUTER CALCULATIONS
PARALLEL PROCESSING
FOURIER ANALYSIS
HAMILTONIAN FUNCTION
EIGENFUNCTIONS