Nonadiabatic Car-Parrinello Molecular Dynamics

Physical Review Letters

Volumn 88, Issue 16, 2002, Pages 4-

  Doltsinis, Nikos L ^a   Marx, Dominik ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038330506     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.88.166402     Document Type: Article

References (26)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
2. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, J. Grotendorst (NIC, Jülich, 2000) (Formula presented)www.theochem.ruhr-uni-bochum.de/go/cprev.html (Formula presented).
3. D. Marx and M. Parrinello, Z. Phys. B 95, 143 (1994).
4. D. Marx, M. E. Tuckerman, and G. J. Martyna, Comput. Phys. Commun. 118, 166 (1999).
5. F. Mauri, R. Car, and E. Tosatti, Europhys. Lett. 24, 431 (1993).
6. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994).
7. N. Marzari and R. Car, Abstr. Pap. Am. Chem. Soc. 222, 195 (2001).
8. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
9. M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998).
10. M. Odelius, D. Laikov, and J. Hutter, report.
11. U. Weiss, Quantum Dissipative Systems (World Scientific, Singapore, 1999).
12. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules (VCH, New York, 1995).
13. R. R. Birge, Biochim. Biophys. Acta 1016, 293 (1990).
14. A. H. Zewail, Femtochemistry: Ultrafast Dynamics of the Chemical Bond (World Scientific, Singapore, 1994).
15. N. L. Doltsinis, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, J. Grotendorst, D. Marx, and A. Muramatsu (NIC, Jülich, 2002).
16. J. C. Tully, in Classical and Quantum Dynamics in Condensed Phase Simulations, B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998).
17. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
18. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
19. M. Ben-Nun, J. Quenneville, and T. J. Martínez, J. Phys. Chem. A 104, 5161 (2000).
20. M. A. Robb, M. Garavelli, M. Olivucci, and F. Bernardi, Rev. Comput. Chem. 15, 87 (2000).
21. M. Hartmann, J. Pittner, and V. Bonačić-Koutecký, J. Chem. Phys. 114, 2123 (2001).
22. U. Müller and G. Stock, J. Chem. Phys. 107, 6230 (1997).
23. CPMD 3.4: J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, D. Marx, M. Parrinello, and M. Tuckerman, MPI für Festkörperforschung, Stuttgart and IBM Zurich Research Laboratory.
24. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
25. V. Bonačić-Koutecký and M. Persico, J. Am. Chem. Soc. 105, 3388 (1983).
26. V. Bonačić-Koutecký and J. Michl, Theor. Chim. Acta 68, 45 (1985).