DFTB+, a sparse matrix-based implementation of the DFTB method

Journal of Physical Chemistry A

Volumn 111, Issue 26, 2007, Pages 5678-5684

  Aradi, B ^a   Hourahine, B ^b   Frauenheim, Th ^a  

^a UNIVERSITY OF BREMEN   (Germany)

^b UNIVERSITY OF STRATHCLYDE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRA; EIGENVALUES AND EIGENFUNCTIONS;

DENSITY FUNCTIONAL BASED TIGHT BINDING (DFTB); SPARSE STORAGE STRUCTURES;

DENSITY FUNCTIONAL THEORY;

EID: 34447127776     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070186p     Document Type: Conference Paper

References (22)

1. Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B 1995, 51, 12947.
2. Seifert, G.; Porezag, D.; Frauenheim, T. Int. J. Quant. Chem. 1996, 58, 185.
3. Elstner, M.; Porezag, D.; Jungnickel, G.; Eisner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260.
4. Frauenheim, T.; Seifert, G.; Elstner, M.; Hajnal, Z.; Jungnickel, G.; Porezag, D.; Suhai, S.; Scholz, R. Phys. Status Solidi B 2000, 217, 41.
5. Köhler, C.; Seifert, G.; Frauenheim, T. Chem. Phys. 2005, 309, 23.
6. Saravan, C.; Shao, Y.; Baer, R.; Ross, P. N.; Head-Gordon, M. J. Comput. Chem. 2003, 24, 618.
7. Zhang, H.; Smith, B.; Sternberg, M.; Zapol, P. ACM Transactions on Mathematical Software; Association for Computing Machinery: New York, 2007; p 33.
8. Liu, H. Y.; Elstner, M.; Kaxiras, E.; Frauenheim, T.; Hermans, J.; Yang, W. T. Proteins 2001, 44, 484.
9. Sternberg, M.; Galii, G.; Frauenheim, T. Comput. Phys. Commun. 1999, 118, 200.
10. Challacombe, M. J. Chem. Phys. 1999, 110, 2332.
11. Slater, J. C.; Koster, G. F. Phys. Rev. 1954, 94, 1498.
12. Anderson, E.; Bai, Z.; Bischof, C.; Blackford, S.; Demmel, J.; Dongarra, J.; Du Croz, J.; Greenbaum, A.; Hammarling, S.; McKenney, A.; Sorensen, D. LAPACK Users' Guide, 3rd ed.; Society for Industrial and Applied Mathematics: Philadelphia, PA, 1999.
13. Yang, W.; Lee, T.-S. J. Chem. Phys. 1995, 103, 5674-5678.
14. Darden, T.; York, D.; Pederson, L. J. Chem. Phys. 1993, 98, 10089.
15. Johnson, D. D. Phys. Rev. B 1988, 38, 12807.
16. Hourahine, B.; Sanna, A.; Aradi, B.; Köhler, C.; Niehaus, T.; Frauenheim, T. J. Phys. Chem. A, submitted for publication, 2007.
17. Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. J. Chem. Phys. 2001, 114, 5149.
18. Karasawa, N.; Goddard, W. A., III. J. Phys. Chem. 1989, 93, 7320-7327.
19. Chen, Z.-M.; Cagin, T.; Goddard, W. A., III. J. Comput. Chem. 1997, 18, 1365.
20. DFTB+ is a DFTB implementation, which is free for noncommercial use. For details, see http://www.dftb-plus.info.
21. The pbc-0-1 parameter set can be obtained from http://www.dftb.org.
22. 18,19