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Density Functional Methods and Applications to Materials Problems

Published online by Cambridge University Press:  15 February 2011

Y. S. Li ,
M. A. van Daelen ,
D. King-Smith ,
M. Wrinn ,
E. Wimmer ,
J. M. Newsam ,
T. Klitsner ,
M. P. Sears ,
G. Carlson  and
J. Nelson
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Y. S. Li
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
M. A. van Daelen
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
D. King-Smith
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
M. Wrinn
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
E. Wimmer
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
J. M. Newsam
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
T. Klitsner
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
M. P. Sears
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
G. Carlson
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
J. Nelson
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
D. C. Allan
Affiliation:
Corning Incorporated, Inc., Coming, NY 14831
M. P. Teter
Affiliation:
Corning Incorporated, Inc., Coming, NY 14831
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Abstract

Density functional theory provides a first-principles approach for computing the geometric and electronic structures, and a wealth of corresponding properties, of a wide range of materials types and compositions, including bulk solids, surfaces, defects and clusters of molecules. Parallel advances in hardware performance, implementation strategies and algorithms have all contributed to a rapid growth in the number of important applications. Recent developments under each of these themes are outlined and the breadth of current applications is illustrated by typical examples. Issues associated with the implementation and performance of density functional methods on parallel computer architectures are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 323: Symposium J – Electronic Packaging Materials Science VII , 1993 , 233
Copyright
Copyright © Materials Research Society 1994

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