^ Materials Computational Center R. M. Martin,* D. Das, N. Romero, I. Vasiliev, J. Vincent, T. Wilkens National Science Foundation, DMR 99-76550; University of Illinois
(In cooperation with the Frederick Seitz Materials Research Laboratory)
Researchers have developed new methods for computations of properties of materials using techniques such as quantum Monte Carlo simulations of interacting electrons and density functional theory. The emphasis of the work on this grant is to develop computer codes that are well-written, object-oriented, and made available to others worldwide. This will go along with work supported by other funding that will use the codes for forefront materials research.
^ Theory of Solids, Surfaces, and Heterostructures R. M. Martin,* D. Sanchez-Portal, A. Tsolakidis U.S. Department of Energy, DE-FG02-91ER45439
(In cooperation with the Frederick Seitz Materials Research Laboratory)
Researchers are developing theoretical methods to describe the electronic structure of solids and applying them to the calculation of properties of crystalline solids, surfaces, and interfaces. Recent work has focused on development of new linear scaling "order N" algorithms for first-principles simulations of materials and new methods to treat electric polarization. Researchers have applied the methods to predict the structures and the electronic states of amorphous carbon, Au chains on silicon surfaces, complex magnetic materials, ferroelectrics, and other systems.
