The objective of this project is to develop adaptive numerical methods for the first principles prediction of the properties of technologically important materials. These materials may be characterized as having complex structures and compositions, large numbers of particles (> 100) and little or no symmetry. The methods being investigated include a suite of iterative, acceleration, and minimization schemes for the nonlinear eigenvalue problem and accompanying elliptic problem arising in first principles prediction of material properties. This suite includes the eigenvalue iterative methods of Rayleigh-Ritz and Longsine and McCormick; minimization methods such us conjugate gradient, steepest descent, and the trace minimization method by Sameh and Wisniewski; and multilevel methods such as multigrid and fast multipole method. These methods will be used with adaptive grid to exploit the underlying dynamical, localized structure inherent in electronic wave functions. Modern parallel architectures will be used to reduce the computational time and memory costs. The various components of this project will be developed through the close collaboration of researchers from chemistry, physics, computer science, and numerical analysis.

Agency
National Science Foundation (NSF)
Institute
Division of Computer and Communication Foundations (CCF)
Application #
9404326
Program Officer
S. Kamal Abdali
Project Start
Project End
Budget Start
1995-07-01
Budget End
1999-06-30
Support Year
Fiscal Year
1994
Total Cost
$180,895
Indirect Cost
Name
Massachusetts Institute of Technology
Department
Type
DUNS #
City
Cambridge
State
MA
Country
United States
Zip Code
02139