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Total energy method for solids and solid surfaces [electronic resource].

Published
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 1984.
Physical Description
Pages: 42 : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
We present a method for the computation of cohesive and structural properties of solids. The method is based on a local orbital description of the wavefunctions, an ab initio pseudopotential construction for the ion-core potential, and a local density treatment of exchange and correlation energies. Key elements of the method include the direct computation in real space of all the matrix elements, a non-iterative evaluation of the total energy and the transferability of the total electronic potential. The combination of these elements allows an accurate, yet less complex, treatment of a wide variety of systems. We shall illustrate the method by considering several prototypical systems: the diamond crystal, the diamond (111) surface, the silicon crystal, and the molybdenum crystal. With respect to the bulk crystalline properties, i.e., the cohesive energy, the lattice constant, the bulk modulus, etc., we obtain state of the art agreement with experiment. With respect to the diamond surface, we have considered several models for the reconstructed 2 x 1 surface. Of the models considered, we find only the undimerized -bonded chain reconstruction has a total energy lower than the relaxed 1 x 1 surface. 38 refs., 9 figs., 5 tabs.
Report Numbers
E 1.99:lbl-20789
E 1.99: conf-8403124-3
conf-8403124-3
lbl-20789
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Other Subject(s)
Note
Published through SciTech Connect.
03/01/1984.
"lbl-20789"
" conf-8403124-3"
"DE86006279"
Sanibel symposia, Palm Coast, FL, USA, 1 Mar 1984.
Chan, C.T.; Louie, S.G.; Chelikowsky, J.R.; Vanderbilt, D.
Exxon Research and Engineering Co., Annandale, NJ (USA). Corporate Research Science Lab.
Funding Information
AC03-76SF00098
View MARC record | catkey: 14064261