Trajectory surface hopping within linear response time-dependent density-functional theory

Physical Review Letters

Volumn 98, Issue 2, 2007, Pages

  Tapavicza, Enrico ^a   Tavernelli, Ivano ^a   Rothlisberger, Ursula ^a  

^a EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CHROMOPHORES; COMPUTER SIMULATION; GROUND STATE; PROBABILITY DENSITY FUNCTION;

NONADIABATIC COUPLINGS; PHOTORELAXATION; TRAJECTORY SURFACE HOPPING;

MOLECULAR DYNAMICS;

EID: 33846392653     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.98.023001     Document Type: Article

References (33)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
2. D. Marx and J. Hutter, Modern Methods and Algorithms of Quantum Chemistry, NIC Series (Forschungszentrum, JÃ?
3. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); PHRVAO 0031-899X 10.1103/PhysRev.136.B864
4. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
5. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998). JCPSA6 0021-9606 10.1063/1.475804
6. M.E. Casida, in Recent Advances in Density Functional Methods, edited by, D.P. Chong, (Singapore, World Scientific, 1995), p. 155.
7. M.A.L. Marques and E.K.U. Gross, Lect. Notes Phys. LNPHA4 0075-8450 620, 144 (2003).
8. C.F. Craig, W.R. Duncan, and O.V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.95.163001
9. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984). PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
10. E.K.U. Gross and W. Kohn, Phys. Rev. Lett. 55, 2850 (1985); PRLTAO 0031-9007 10.1103/PhysRevLett.55.2850
11. H. Appel, E.K.U. Gross, and K. Burke, Phys. Rev. Lett. 90, 043005 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.043005
12. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). CHPLBC 0009-2614 10.1016/S0009-2614(99)01149-5
13. J. Hutter, J. Chem. Phys. 118, 3928 (2003). JCPSA6 0021-9606 10.1063/1.1540109
14. F. Furche and R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002). JCPSA6 0021-9606 10.1063/1.1508368
15. N.L. Doltsinis and D.S. Kosov, J. Chem. Phys. 122, 144101 (2005). JCPSA6 0021-9606 10.1063/1.1872812
16. T. Kreibich and E.K.U. Gross, Phys. Rev. Lett. 86, 2984 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.86.2984
17. N.L. Doltsinis and D. Marx, J. Theor. Comput. Chem. 0219-6336 1, 319 (2002).
18. J.C. Tully, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by, D.L. Thompson, (Singapore, World Scientific, 1998).
19. J.C. Tully, J. Chem. Phys. 93, 1061 (1990). JCPSA6 0021-9606 10.1063/1.459170
20. M. Hack and D. Truhlar, J. Phys. Chem. A 104, 7917 (2000), and references therein. JPCAFH 1089-5639 10.1021/jp001629r
21. N.L. Doltsinis and D. Marx, Phys. Rev. Lett. 88, 166402 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.88.166402
22. S. Billeter and A. Curioni, J. Chem. Phys. 122, 034105 (2005). JCPSA6 0021-9606 10.1063/1.1834562
23. R. Baer, Chem. Phys. Lett. 364, 75 (2002). CHPLBC 0009-2614 10.1016/S0009-2614(02)01214-9
24. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987). PRLTAO 0031-9007 10.1103/PhysRevLett.58.1861
25. S. Hammes-Schiffer and J.C. Tully, J. Chem. Phys. 101, 4657 (1994). JCPSA6 0021-9606 10.1063/1.467455
26. CPMD, Version 3.10.0 (copyright IBM Corp. 1990â€"2006, copyright MPI fÃ?r Festkörperforschung Stuttgart 1997â€"2001); http://www.cpmd.org
27. F. Gai, K. Hasson, J. McDonald, and P. Anfinrud, Science 279, 1886 (1998). SCIEAS 0036-8075 10.1126/science.279.5358.1886
28. V.V. BonacÌdiÄd-KouteckÃ?, K. Schoffel, and J. Michl, Theor. Chim. Acta 72, 459 (1987). TCHAAM 0040-5744 10.1007/BF01192235
29. M. Barbatti, A. Aquino, and H. Lischka, Mol. Phys. 104, 1053 (2006). MOPHAM 0026-8976 10.1080/00268970500417945
30. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
31. N. Troullier and J.L. Martins, Phys. Rev. B PRBMDO 0163-1829 43, 1993 (1991). 10.1103/PhysRevB.43.1993
32. M.J. Frisch, computer code Gaussian 03, Revision A.1 (2003). We computed the full nonadiabatic coupling vectors dk,j between the second and first excited states at a CASSCF level of theory. A (6,5)-active space and the cc-pVTZ basis set were used. The coupling terms were calculated using the ionic velocities from the CPMD trajectory according to Ïk,j=RË™dk,j.
33. K. Donchi, B. Rumpf, G. Willett, J. Christie, and P. Derrick, J. Am. Chem. Soc. 110, 347 (1988). JACSAT 0002-7863 10.1021/ja00210a004