A tight-binding method for the evaluation of the total energy of large systems
Publication
, Journal Article
Mehl, MJ; Papaconstantopoulos, DA; Cohen, RE
Published in: International Journal of Thermophysics
January 1, 1995
A new tight-binding total energy method, suitable for the description of atomic systems containing hundreds of atoms, is described, The method is applied to the calculation of the vacancy-fonnation energy in the noble metals and several transition metals, The method agrees reasonably well with experiment, even though no information about the vacancies was used in constructing the tight-binding Hamiltonian. © 1995 Plenum Publishing Corporation.
Duke Scholars
Published In
International Journal of Thermophysics
DOI
EISSN
1572-9567
ISSN
0195-928X
Publication Date
January 1, 1995
Volume
16
Issue
2
Start / End Page
503 / 510
Related Subject Headings
- Chemical Engineering
- 5103 Classical physics
- 4017 Mechanical engineering
- 3406 Physical chemistry
- 0904 Chemical Engineering
- 0306 Physical Chemistry (incl. Structural)
- 0203 Classical Physics
Citation
APA
Chicago
ICMJE
MLA
NLM
Mehl, M. J., Papaconstantopoulos, D. A., & Cohen, R. E. (1995). A tight-binding method for the evaluation of the total energy of large systems. International Journal of Thermophysics, 16(2), 503–510. https://doi.org/10.1007/BF01441916
Mehl, M. J., D. A. Papaconstantopoulos, and R. E. Cohen. “A tight-binding method for the evaluation of the total energy of large systems.” International Journal of Thermophysics 16, no. 2 (January 1, 1995): 503–10. https://doi.org/10.1007/BF01441916.
Mehl MJ, Papaconstantopoulos DA, Cohen RE. A tight-binding method for the evaluation of the total energy of large systems. International Journal of Thermophysics. 1995 Jan 1;16(2):503–10.
Mehl, M. J., et al. “A tight-binding method for the evaluation of the total energy of large systems.” International Journal of Thermophysics, vol. 16, no. 2, Jan. 1995, pp. 503–10. Scopus, doi:10.1007/BF01441916.
Mehl MJ, Papaconstantopoulos DA, Cohen RE. A tight-binding method for the evaluation of the total energy of large systems. International Journal of Thermophysics. 1995 Jan 1;16(2):503–510.
Published In
International Journal of Thermophysics
DOI
EISSN
1572-9567
ISSN
0195-928X
Publication Date
January 1, 1995
Volume
16
Issue
2
Start / End Page
503 / 510
Related Subject Headings
- Chemical Engineering
- 5103 Classical physics
- 4017 Mechanical engineering
- 3406 Physical chemistry
- 0904 Chemical Engineering
- 0306 Physical Chemistry (incl. Structural)
- 0203 Classical Physics