- Tytuł:
- Obtaining ionic forces by the total-energy tight-binding method
- Autorzy:
- Dziedzic, J.
- Powiązania:
- https://bibliotekanauki.pl/articles/1933173.pdf
- Data publikacji:
- 2007
- Wydawca:
- Politechnika Gdańska
- Tematy:
-
total-energy tight-binding
TBMD
Hellmann-Feynman
ionic forces
molecular dynamics - Opis:
- Applying a non-orthogonal tight-binding method to calculate ionic forces in a molecular-dynamics simulation vastly improves the transferability the model's transferability to different environments, compared with the tradi-tional empirical potential-driven molecular-dynamics. In this paper we present the details of computing derivatives of Hamiltonian and overlap matrix elements appearing in the Hellmann-Feynman expression for ionic forces in the NRL-TB model of tight-binding. The presented expressions are validated with the results obtained using a tight-binding-driven molecular-dynamics program.
- Źródło:
-
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2007, 11, 3; 285-294
1428-6394 - Pojawia się w:
- TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
- Dostawca treści:
- Biblioteka Nauki