Computation As a Tool for Discovery in Physics (NSF 02-176)
III. OPPORTUNITIES IN THE SCIENTIFIC DISCIPLINES A. Condensed Matter Physics Opportunities for Computational Physics Much of the U.S. industrial economy is based on materials properties (metals, plastics, semiconductors, chemicals, etc.), so the potential economic impact of developing a capability to predict the properties of new materials is huge. Potential applications include the search for materials with special properties such as magnetism, superconductivity, hardness, etc. An understanding of microscopic systems is central to many areas of science and engineering such as chemistry, materials science, nanoscience, molecular biology, device physics, geoscience, astrophysics, and others of special relevance to NSF. The richness of condensed matter physics (CMP) arises from the diversity of materials and properties that are currently being investigated—more so than in many of the other physical sciences—but this results in a fragmentation of the computational techniques and codes. A large fraction of the HPCC resources are devoted to simulations of many-body quantum or classical systems because simulation is able to deal with the complexity of “real materials” and predict a variety of properties. CMP simulation is divided between quantum-level and classical descriptions. In both arenas there are challenges and opportunities. In quantum-level calculation, which deals directly with electronic properties, a sea change has occurred in the last decade: the replacement of semi- empirical potentials with density functional methods. This sea change has occurred because of fundamental scientific discoveries (such as more accurate density functionals, both static and time-dependent), new algorithms (for example, ab initio methods like the Car-Parrinello approach), methods to treat large numbers of electrons efficiently, and, of course, the increase in available computational resources.
[Show full text]