## Research Abstracts Online

January 2009 - March 2010

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### University of Minnesota Twin Cities

Institute of Technology

Department of Computer Science and Engineering

# PI: Yousef Saad, Fellow

### Development of Efficient Petascale Algorithms for Inhomogeneous Quantum-mechanical Systems

### Time-dependent Density Functional Theory

### Materials Informatics: Computational Tools for Discovery and Design

These researchers are involved in three projects using MSI. The first is a collaborative project for the development of efficient algorithms applied to dynamical mean-field theory. The theory, a direct application of quantum mechanics, heavily employs eigenvalue problem solvers. The goal of this project is to take advantage of the rapid and efficient Lanczos algorithm.

The second project, called PARSEC, has two main goals. The first goal is the development of new, novel computational techniques for electronic structure calculations. The second goal of PARSEC is to develop new methods to study applications in nanoscience and semiconductors.

The goal of the third project is to invent new, transformative strategies to exploit the dramatic increase of computational power to screen thousands of candidate materials that might exhibit some desired property. The project employs methods based on materials informatics.

### Group Members

Pierre Carrier, Research Associate

Jie Chen, Graduate Student

Haw-Ren Fang, Research Associate

James Freericks, Department of Physics, Georgetown University, Washington, D.C.

Die Li, Graduate Student

Ruipeng Li, Graduate Student

Thanh T. Ngo, Graduate Student

Daniel Osei-Kuffor, Graduate Student

Sohia Sakellaridi, Graduate Student