Interatomic potentials for covalent materials from a local approximation to tight binding

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We present a local approximation to total energy tight binding (TB) designed to be suitable as a semiempirical potential form for covalent and metallic-covalent materials. Chebyshev polynomial moments of the Hamiltonian matrix are generated in a stable and efficient manner through recursive matrix-vector multiplies. The electronic density of states is approximated by a Chebyshev polynomial expansion with Gibbs damping which maintains positivity. The scaling of the computational work is made linear in the number of atoms by truncating the moment computation at a certain range about each atom. Energy derivatives necessary for molecular dynamics are obtained from a matrix-polynomial derivative ... continued below

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7 p.

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Voter, A.F.; Kress, J.D. & Silver, R.N. August 1, 1995.

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Description

We present a local approximation to total energy tight binding (TB) designed to be suitable as a semiempirical potential form for covalent and metallic-covalent materials. Chebyshev polynomial moments of the Hamiltonian matrix are generated in a stable and efficient manner through recursive matrix-vector multiplies. The electronic density of states is approximated by a Chebyshev polynomial expansion with Gibbs damping which maintains positivity. The scaling of the computational work is made linear in the number of atoms by truncating the moment computation at a certain range about each atom. Energy derivatives necessary for molecular dynamics are obtained from a matrix-polynomial derivative relation. The method converges to exact TB as the number of moments and the truncation range are increased. The convergence properties are tested on silicon.

Physical Description

7 p.

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OSTI as DE95016811

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  • 97. American Ceramic Society (ACS) annual meeting and exposition, Cincinnati, OH (United States), 1-4 May 1995

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  • Other: DE95016811
  • Report No.: LA-UR--95-1848
  • Report No.: CONF-9505249--12
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 105081
  • Archival Resource Key: ark:/67531/metadc618966

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  • August 1, 1995

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  • June 16, 2015, 7:43 a.m.

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  • Feb. 29, 2016, 3:35 p.m.

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Voter, A.F.; Kress, J.D. & Silver, R.N. Interatomic potentials for covalent materials from a local approximation to tight binding, article, August 1, 1995; New Mexico. (digital.library.unt.edu/ark:/67531/metadc618966/: accessed December 13, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.