Communications: Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity

Journal of Chemical Physics

Volumn 132, Issue 24, 2010, Pages

  Zimmermann, Tomáš ^a   Vaníček, Jiří ^a  

^a EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; APPROXIMATE METHODS; COMPUTATIONAL COSTS; DEPHASING; DIABATIC; DIABATIC POTENTIALS; EHRENFEST DYNAMICS; ENERGY SURFACE; NON-BORN-OPPENHEIMER EFFECTS; ON-THE-FLY; PHASE SPACE DISTRIBUTIONS; POPULATION TRANSFER; QUANTUM DYNAMICS; QUANTUM EFFECTS; QUANTUM FIDELITY; QUANTUM MOLECULAR DYNAMICS; QUANTUM SIMULATIONS; QUANTUM-CLASSICAL METHODS; SPIN ORBITS; SURFACE HOPPING; THREE MODELS;

APPROXIMATION THEORY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; PHASE SPACE METHODS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; SURFACE PHENOMENA;

DYNAMICS;

EID: 77954188327     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3451266     Document Type: Article

References (28)

1. L. J. Butler, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 49, 125 (1998) 10.1146/annurev.physchem.49.1.125
2. G. A. Worth and L. S. Cederbaum, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 55, 127 (2004) 10.1146/annurev.physchem.55.091602.094335
3. M. S. Child, and, M. A. Robb, Eds., Non-Adiabatic Effects in Chemical Dynamics, Faraday Discussions Vol. 127 (Royal Society of Chemistry, Cambridge, UK, 2004).
4. A. Peres, Phys. Rev. A PLRAAN 1050-2947 30, 1610 (1984). 10.1103/PhysRevA.30.1610
5. J. Vaníček, Phys. Rev. E PLEEE8 1063-651X 70, 055201 (2004). 10.1103/PhysRevE.70.055201 (Pubitemid 40108174)
6. J. Vaníček, e-print arXiv:quant-ph/0410205v1.
7. J. Vaníček, Phys. Rev. E PLEEE8 1063-651X 73, 046204 (2006). 10.1103/PhysRevE.73.046204
8. N. R. Cerruti and S. Tomsovic, Phys. Rev. Lett. PRLTAO 0031-9007 88, 054103 (2002). 10.1103/PhysRevLett.88.054103
9. J. Vaníček and E. J. Heller, Phys. Rev. E PLEEE8 1063-651X 68, 056208 (2003). 10.1103/PhysRevE.68.056208
10. B. Li, C. Mollica, and J. Vaníček, J. Chem. Phys. JCPSA6 0021-9606 131, 041101 (2009). 10.1063/1.3187240
11. T. Zimmermann, J. Ruppen, B. Li, and J. Vaníček, " Efficient evaluation of the accuracy of molecular quantum dynamics on an approximate anaytical or interpolated ab initio potential energy surface.," Int. J. Quantum Chem. IJQCB2 0020-7608 (unpublished). 10.1002/qua.22730
12. J. C. Tully and R. K. Preston, J. Chem. Phys. JCPSA6 0021-9606 55, 562 (1971) 10.1063/1.1675788
13. S. Nielsen, R. Kapral, and G. Ciccotti, J. Stat. Phys. JSTPBS 0022-4715 101, 225 (2000) 10.1023/A:1026458004345
14. E. J. Heller, B. Segev, and A. V. Sergeev, J. Phys. Chem. B JPCBFK 1089-5647 106, 8471 (2002). 10.1021/jp0260548 (Pubitemid 35382958)
15. J. C. Tully, J. Chem. Phys. JCPSA6 0021-9606 93, 1061 (1990). 10.1063/1.459170
16. E. R. Dunkel, S. Bonella, and D. F. Coker, J. Chem. Phys. JCPSA6 0021-9606 129, 114106 (2008). 10.1063/1.2976441
17. T. J. Martínez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. JPCHAX 0022-3654 100, 7884 (1996) 10.1021/jp953105a
18. S. Yang, J. D. Coe, B. Kaduk, and T. J. Martínez, J. Chem. Phys. JCPSA6 0021-9606 130, 134113 (2009). 10.1063/1.3103930
19. W. H. Miller, J. Phys. Chem. A JPCAFH 1089-5639 113, 1405 (2009). 10.1021/jp809907p
20. M. Ceotto, S. Atahan, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys. JCPSA6 0021-9606 130, 234113 (2009). 10.1063/1.3155062
21. G. C. G. Waschewsky, P. W. Kash, T. L. Myers, D. C. Kitchen, and L. J. Butler, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 90, 1581 (1994) 10.1039/ft9949001581
22. R. Valero and D. G. Truhlar, J. Chem. Phys. JCPSA6 0021-9606 125, 194305 (2006). 10.1063/1.2363991 (Pubitemid 44910184)
23. M. H. Alexander, G. Capecchi, and H. J. Werner, Faraday Discuss. FDISE6 0301-7249 127, 59 (2004). 10.1039/b314189f (Pubitemid 39369439)
24. J. Vaníček, C. Mollica, T. Prosen, and W. Strunz (to be published).
25. M. B. Faist and R. D. Levine, J. Chem. Phys. JCPSA6 0021-9606 64, 2953 (1976) 10.1063/1.432555
26. N. van Veen, M. D. Vries, J. Sokol, T. Baller, and A. de Vries, Chem. Phys. CMPHC2 0301-0104 56, 81 (1981) 10.1016/0301-0104(81)85102-6
27. V. Engel and H. Metiu, J. Chem. Phys. JCPSA6 0021-9606 90, 6116 (1989). 10.1063/1.456377
28. A. Mokhtari, P. Cong, J. L. Herek, and A. H. Zewail, Nature (London) NATUAS 0028-0836 348, 225 (1990). 10.1038/348225a0