Projects

• Direct Constrained Optimization Method - The goal of this project is to develop new, efficient and stable algorithms for computing the ground state solutions of nanosystems. Our main result is the development and implementation of a new direct constrained optimization method (DCM) that minimizes the Kohn-Sham total energy functional through a novel approach that projects the larger systems onto a sequence of smaller subspaces [YMW05].
• Surface Structure Determination of Nanostructures - The goal of this project is to find more efficient optimizers for the surface structure determination problem. We have adapted and applied a generalized pattern search (GPS) method to solve the surface structure determination problem [ZMvH05] that is more efficient and robust than previous methods.
• Screened-Exchange DFT Methods
• Adaptive Mesh Refinement Applications in Nanoscience
• Parallel Plane Wave Codes
• Motif-Based preconditioners for ab initio geometry optimization of Nanostructures

This project is jointly funded by DOE Office of Science Basic Energy Sciences and Advanced Scientific Computing Research.