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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.
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Rocznik
Tom
Strony
285--294
Opis fizyczny
Bibliogr. 13 poz.
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autor
- Faculty of Technical Physics and Applied Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland, jaca@kdm.task.gda.pl
Bibliografia
- [1] Mehl M and Papaconstantopoulos D Tight-binding Parametrization of First-principles Results, http://cst-www.nrl.navy.mil/ mehl/review /rev4.html
- [2] Papaconstantopoulos D and Mehl M 2006 The Slater-Koster Tight-Binding Method: A Computationally Efficient and Accurate Approach, to appear in Tight-Binding Hamiltonians and their Applications (Thrchi P, Ed.), Springer-Verlag
- [3] Cohen R, Mehl M and Papaconstantopoulos D 1994 Phys. Rev. B 50 14694
- [4] Kirchhoff F, Mehl M, Papanicolaou N, Papaconstantopoulos D and Khan F 2001 Phys. Rev. B 63 195101
- [5] Papaconstantopoulos D, Lach-hab M and Mehl M 2001 Physica B 296 129
- [6] Slater J C and Koster G F 1954 Phys. Rev. 94 (14) 98
- [7] Feynman R P 1939 Phys. Rev. 56 340
- [8] Pulay P 1969 Mol. Phys. 17 197
- [9] Rudd R, private correspondence
- [10] Kabir M, Mookerjee A and Bhattacharya A K 2004 Phys. Rev. A 69 043203
- [11] Dziedzic J nanoTB: User's manual, http:/ /www.mif.pg.gda.pl/homepagesfjaca/grant/manual
- [12] Dziedzic J 2005 Modern technologies and energy conversion, VIII Seminarium Naukowe Środowiskowego Studium Doktoranckiego, Gdańsk (in Polish)
- [13] Bobrowski M, Dziedzic J and Rybicki J 2006 phys. stat. sol. (b) (in print)
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BPG5-0030-0043