## 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