Initial steps toward automating the fitting of DFTB erep(r)

Journal of Physical Chemistry A

Volumn 111, Issue 26, 2007, Pages 5637-5641

  Knaup, J M ^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

DENSITY FUNCTIONAL THEORY; GENETIC ALGORITHMS;

DENSITY FUNCTIONAL BASED TIGHT BINDING (DFTB); REPULSIVE PARAMETRIZATION;

SOLID STATE PHYSICS;

EID: 34547404229     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0688097     Document Type: Conference Paper

References (28)

1. Eschrig, H.; Seifert, G. Zeitschrift fur Physikalische Chemie Neue Folge 1986, 267, 529.
2. Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B 1995, 51, 12947-12957.
3. Seifert, G.; Porezag, D.; Frauenheim, T. Int. J. Quantum Chem. 1996, 55, 185-192.
4. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Shuhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260-7268.
5. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138.
6. Seifert, G. J. Phys. Chem. A 2007, 111, 5609-5613.
7. Köhler, C.; Seifert, G.; Frauenheim, T. Chem. Phys. 2005, 309, 23.
8. Köhler, C. J. Phys. Chem. A 2007, 111, 5622-5629.
9. Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. J. Chem. Phys. 2001, 114, 5149.
10. Zhechkov, L.; Heine, T.; Patchkovskii, S.; Seifert, G.; Duarte, H. A. J. Chem. Theor. Comput. 2005, 1, 841-847.
11. Sanna, S.; Hourahine, B.; Gallauner, Th.; Frauenheim, Th. J. Phys. Chem. A 2007, 111, 5665-5670.
12. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
13. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
14. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
15. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
16. Witek, H. A.; Irle, S.; Morokuma, K. J. Chem. Phys. 2004, 121, 5163-5170.
17. Małolepsza, E.; Witek, H. A.; Morokuma, K. Chem. Phys. Lett. 2005, 412, 237.
18. Zheng, G.; Irle, S.; Frisch, M.; Morokuma, K. J. Phys. Chem. A, submitted.
19. Csanyi, G.; Albaret, T.; Payne, M. C.; De Vita, A. Phys. Rev. Lett. 2004, 93, 175503.
20. Goldberg, D. E. Genetic Algorithms in Search, Optimization and Machine Learning; Addison-Wesley Publishing Company, Inc.: Reading, MA, 1989.
21. Fogel, D. B. Evolutionay Computation: toward a new philosophy of machine intelligence; IEEE Press: New York, 1995.
22. Back, T. Evolutionary Algorithms in Theory and Practice; Oxford University Press: New York, 1996.
23. Elstner, M. Optimized version of the mio-0-1 N-H parameter.
24. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048-5079.
25. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566-569.
26. Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sanchéz-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745.
27. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1996.
28. rep(r)'s fitted in the traditional way.