Obtaining ionic forces by the total-energy tight-binding method

• Autorzy: Dziedzic J.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

total-energy tight-binding; TBMD; Hellmann-Feynman; ionic forces; molecular dynamics

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2007
• Tom: Vol. 11, No 3
• Strony: 285--294
• Opis fizyczny: Bibliogr. 13 poz.

Twórcy

autor

Dziedzic J.

• Faculty of Technical Physics and Applied Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland,

Bibliografia

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