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Ab initio based tight-binding hamiltonian for the dissociation of molecules at surfaces

Publication ,  Journal Article
Gross, A; Scheffler, M; Mehl, MJ; Papaconstantopoulos, DA
Published in: Physical Review Letters
January 1, 1999

A tight-binding total-energy (TBTE) method has been developed to interpolate between first-principles results describing the dissociation of molecules at surfaces. The TBTE scheme requires only a relatively small number of ab initio energies as input and gives a reliable global representation of the ab initio potential energy surface to within 0.1 eV accuracy compared to the ab initio results. This approach will open the way to the ab initio molecular dynamics description of reactions invoking many atoms and long time scales that are currently not accessible by first-principles methods. © 1999 The American Physical Society.

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Published In

Physical Review Letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

January 1, 1999

Volume

82

Issue

6

Start / End Page

1209 / 1212

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

Citation

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Gross, A., Scheffler, M., Mehl, M. J., & Papaconstantopoulos, D. A. (1999). Ab initio based tight-binding hamiltonian for the dissociation of molecules at surfaces. Physical Review Letters, 82(6), 1209–1212. https://doi.org/10.1103/PhysRevLett.82.1209
Gross, A., M. Scheffler, M. J. Mehl, and D. A. Papaconstantopoulos. “Ab initio based tight-binding hamiltonian for the dissociation of molecules at surfaces.” Physical Review Letters 82, no. 6 (January 1, 1999): 1209–12. https://doi.org/10.1103/PhysRevLett.82.1209.
Gross A, Scheffler M, Mehl MJ, Papaconstantopoulos DA. Ab initio based tight-binding hamiltonian for the dissociation of molecules at surfaces. Physical Review Letters. 1999 Jan 1;82(6):1209–12.
Gross, A., et al. “Ab initio based tight-binding hamiltonian for the dissociation of molecules at surfaces.” Physical Review Letters, vol. 82, no. 6, Jan. 1999, pp. 1209–12. Scopus, doi:10.1103/PhysRevLett.82.1209.
Gross A, Scheffler M, Mehl MJ, Papaconstantopoulos DA. Ab initio based tight-binding hamiltonian for the dissociation of molecules at surfaces. Physical Review Letters. 1999 Jan 1;82(6):1209–1212.

Published In

Physical Review Letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

January 1, 1999

Volume

82

Issue

6

Start / End Page

1209 / 1212

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences