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.
Duke Scholars
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
APA
Chicago
ICMJE
MLA
NLM
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