Calculation of nonadiabatic couplings in density-functional theory

Journal of Chemical Physics

Volumn 122, Issue 3, 2005, Pages

  Billeter, Salomon R ^a   Curioni, Alessandro ^a  

^a IBM RESEARCH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER SEPARATION; LINEAR-RESPONSE THEORY; NONADIABATIC COUPLINGS; NUCLEAR GRADIENT OPERATOR;

ALGORITHMS; CHARGE TRANSFER; ELECTRONS; MATRIX ALGEBRA; PHONONS; PROBABILITY DENSITY FUNCTION;

QUANTUM THEORY;

EID: 22944484477     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1834562     Document Type: Article

References (40)

1. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
2. S. Hammes-Schiffer, in Advances in Classical Trajectory Methods, edited by W. H. Hase (JAI, London, 1998), Vol. 3, p. 73.
3. D. R. Yarkony, J. Chem. Phys. 92, 2457 (1990).
4. I. N. Ragazos, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 197, 217 (1992).
5. G. Hirsch, R. J. Buenker, and C. Petrongolo, Mol. Phys. 70, 835 (1990).
6. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
7. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
8. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
9. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
10. J. Hutter, J. Chem. Phys. 118, 3928 (2003).
11. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990), Chap. 4.4, pp. 54-58.
12. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
13. M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998).
14. N. L. Doltsinis and D. Marx, Phys. Rev. Lett. 88, 166402 (2002).
15. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
16. CPMD, Copyright IBM Corporation 1990-2004 and MPI für Festkörperforschung, Stuttgart, Germany, 1997-2001.
17. J. F. Janak, Phys. Rev. B 18, 7165 (1978).
18. J. C. Slater, The Self-Consistent Field for Molecules and Solids, (McGraw-Hill, New York, 1974), Vol. 4.
19. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977).
20. U. von Barth, Phys. Rev. A 20, 1693 (1979).
21. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
22. J. Hutter, H. P. Lüthi, and M. Parrinello, Comput. Mater. Sci. 2, 244 (1994).
23. A. Putrino, D. Sebastiani, and M. Parrinello, J. Chem. Phys. 113, 7102 (2000).
24. X. Gonze, Phys. Rev. A 52, 1096 (1995).
25. A. Dal Corso, S. Baroni, and R. Resta, Phys. Rev. B 49, 5323 (1994).
26. D. Egli and S. R. Billeter, Phys. Rev. B 69, 115106 (2004).
27. A. Delon, R. Georges, and R. Jost, J. Chem. Phys. 103, 7740 (1995).
28. G. D. Gillispie, A. U. Khan, A. C. Wahl, R. P. Hosteny, and M. Krauss, J. Chem. Phys. 63, 3425 (1975).
29. 2, and the results of the corresponding β excitation represent a purely technical test. The resulting rotation is a consequence of the choice of the nuclear coordinates: external Cartesians for DFT and standard orientation for CASSCF.
30. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
31. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
32. G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. 110, 2810 (1999).
33. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
34. S. R. Billeter, A. Curioni, and W. Andreoni, Comput. Mater. Sci. 27, 437 (2003).
35. D. C. Liu and J. Nocedal, Math. Program. 45, 503 (1989).
36. B. H. Lengsfield III, P. Saxe, and D. R. Yarkony, J. Chem. Phys. 81, 4549 (1984).
37. ″).
38. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
39. 2 and 2.36 times faster for the corresponding excitation of tetronic acid, whereas the excitation energies and the elements of the resulting coupling vectors changed by less than 2%.
40. Note that this number is not rigorously zero (see Sec. V).