Design new materials on a computer? Dial up the properties you want and watch the condensed matter system evolve on the screen? Study exotic new condensed matter properties using first-principles studies of atomic nuclei and electrons? This blend of theoretical physics and computer science is becoming a reality, as physicists are developing microscopic, quantum mechanical methods to do theoretical studies of fascinating new materials and phenomena.

Research in the field of electronic structure theory of condensed matter systems has shown great growth in recent years. The leaders in this field have developed theoretical and computational methods that enable them to theoretically construct condensed matter systems and solve for their properties without any experimental information. These quantum mechanical studies begin by forming arrays of atomic nuclei in specified positions and then solving for the electron distributions that arise, including their energy states and charge densities, and their resulting physical properties.

Theoretical and computational studies of properties related to the distribution of electronic states in bulk, solid systems, thin films, surfaces, interfaces, large "molecules" (buckyballs, for instance), quantum dots and wires, etc., have led to considerable insights into the basic understanding of the fundamental physics of materials. These investigations bring a first-principles understanding to the basic mechanisms for crystal growth and stability of condensed matter systems, magnetic and transport properties, and the behavior under variable thermodynamic conditions, and offer a direct comparison with experimental results as well as predictions of new condensed matter materials. Theoretical materials development is a highly creative field of research that offers challenges in both pure theory and in computational research.

Using electronic structure methods, Professor Klein's research group has made many important advances in our understanding of superconductivity in "conventional" materials and in the high-temperature superconducting oxides; in the role of defects in determining the properties of materials; in investigations of materials under high pressure; in fundamental studies of semiconductor device materials; and in the development of new alloys with enhanced desirable properties. This field of research is a happy marriage of theory and high performance "supercomputing". It involves identifying interesting systems and properties to study, the development and implementation of sophisticated computer algorithms, and a strong interaction with experimentalists. Many properties can be determined from the theory on the same scale of accuracy as they can be measured, so that many interesting predictions for new materials can be made. Research in these areas will lead to students developing useful skills which can be carried into a variety of scientific careers.

Honors and Awards
Barry M. Klein


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