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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Computer Science and Engineering

PI: Yousef Saad, Fellow

Pseudopotential Algorithms for Real Space Energy Calculations (PARSEC) With Nanoscience Applications and Parallel Algebraic Recursive Multilevel Solvers (p-ARMS)

The PARSEC project has two main goals. The first is the development of new, novel computational techniques for electronic structure calculations. The researchers are particularly interested in the development of faster eigensolvers and methods that avoid diagonalization in the solution of the Kohn-Sham equations from density functional theory. They are developing more robust methods for solving the nonlinear eigenvalue corresponding to the solution of the self-consistent field. Finally, they are developing faster solvers for the corresponding geometry optimization problem. The second goal of PARSEC is to develop new methods to study applications in nanoscience and semiconductors. These applications include the optical properties of quantum dots and nanowires, molecular electronics, and defects and doping in crystals.

The goal of the p-ARMS project is to investigate robust preconditioning techniques for solving general large sparse linear systems with an emphasis on parallel techniques. The first version of the p-ARMS package was released about two years ago. Since then, the researchers have continued to focus on the use of these techniques for solving linear systems that arise from realistic applications such as computational fluid dynamics. They are continuing research in this direction and are considering methods that take into account the information in the discretization.

Group Members

Pierre Carrier, Research Associate
Jie Chen, Graduate Student
Stephen C. Dankbar, Supercomputing Institute Undergraduate Intern
Haw-Ren Fang, Research Associate
Adam Jundt, Graduate Student
Daniel Osei-Kuffor, Graduate Student
Ruipeng Li, Graduate Student
Zhongze Li, Research Associate
Roger Sidje, Research Associate
Masha Sosonkina, Iowa State University, Ames Laboratory, Department of Chemistry, Ames, Iowa