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International Journal of High Performance Computing Applications
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Predicting High- Pressure and Excited-State Properties of Real Materials

X.W. Wang

UNIVERSITY OF CALIFORNIA AND LAWRENCE BERKELEY LABORATORY BERKELEY, CALIFORNIA 94720

Steven G. Louie

UNIVERSITY OF CALIFORNIA AND LAWRENCE BERKELEY LABORATORY BERKELEY, CALIFORNIA 94720

Marvin L. Cohen

UNIVERSITY OF CALIFORNIA AND LAWRENCE BERKELEY LABORATORY BERKELEY, CALIFORNIA 94720

One of the breakthroughs in condensed matter physics is the newly acquired ability of theorists to explain and predict properties of solids using quantum theory. Starting with minimal information about the constituent atoms, the electronic, structural, vibrational, optical, and even superconducting properties of solids have been calculated accurately. Supercomputers have made these applications possible and have led to new theoretical concepts and techniques. The applications described here focus on the analysis of high-pressure properties of hydrogen, superhard compounds, and semiconductor surfaces. These calculations give results that are consis tent with experimental data, and in some cases success fully predict properties of materials.

International Journal of High Performance Computing Applications, Vol. 5, No. 1, 21-33 (1991)
DOI: 10.1177/109434209100500102
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