Optimal diabatic bases via thermodynamic bounds

Journal of Chemical Physics

Volumn 135, Issue 10, 2011, Pages

  Yeganeh, Sina ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DELOCALIZED STATE; DIABATIC; DIABATIC STATE; DIABATS; EFFICIENT NUMERICAL METHOD; ELECTRONIC SYSTEMS; FINAL STATE; GOLDEN RULES; KINETIC PROCESS; ORTHOGONALITY CONSTRAINTS; PARAMETER REGIMES; PERTURBATION THEORY; RATE EXPRESSION; ROBUST CRITERIA; THERMODYNAMIC FREE-ENERGY;

FREE ENERGY; NUMERICAL METHODS; OPTIMIZATION; PERTURBATION TECHNIQUES;

HAMILTONIANS;

EID: 80052932955     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3626566     Document Type: Article

References (24)

1. R. A. Marcus, J. Chem. Phys. 24, 966 (1956). 10.1063/1.1742723
2. T. Frster, Ann. Phys. (Leipzig) 437, 55 (1948). 10.1002/andp.19484370105
3. D. L. Dexter, J. Chem. Phys. 21, 836 (1953). 10.1063/1.1699044
4. J. E. Subotnik, S. Yeganeh, R. J. Cave, and M. A. Ratner, J. Chem. Phys. 129, 244101 (2008). 10.1063/1.3042233
5. T. Van Voorhis, T. Kowalczyk, B. Kaduk, L.-P. Wang, C.-L. Cheng, and Q. Wu, Annu. Rev. Phys. Chem. 61, 149 (2010). 10.1146/annurev.physchem.012809. 103324
6. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 77, 6090 (1982). 10.1063/1.443853
7. A. A. Voityuk and N. Rosch, J. Chem. Phys. 117, 5607 (2002). 10.1063/1.1502255 (Pubitemid 35170662)
8. C.-P. Hsu, Z.-Q. You, and H.-C. Chen, J. Phys. Chem. C 112, 1204 (2008). 10.1021/jp076512i (Pubitemid 351262541)
9. Z. Q. You and C. P. Hsu, J. Chem. Phys. 133, 074105 (2010). 10.1063/1.3467882
10. R. J. Cave and M. D. Newton, Chem. Phys. Lett. 249, 15 (1996). 10.1016/0009-2614(95)01310-5
11. J. E. Subotnik, R. J. Cave, R. P. Steele, and N. Shenvi, J. Chem. Phys. 130, 234102 (2009). 10.1063/1.3148777
12. J. E. Subotnik, J. Vura-Weis, A. J. Sodt, and M. A. Ratner, J. Phys. Chem. A 114, 8665 (2010). 10.1021/jp101235a
13. Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 024502 (2005). 10.1103/PhysRevA.72.024502 (Pubitemid 41493296)
14. D. G. Truhlar, J. Comput. Chem. 28, 73 (2007). 10.1002/jcc.20529 (Pubitemid 46187706)
15. S. Yeganeh and T. Van Voorhis, J. Phys. Chem. C 114, 20756 (2010). 10.1021/jp106989t
16. J. Vura-Weis, M. D. Newton, M. R. Wasielewski, and J. E. Subotnik, J. Phys. Chem. C 114, 20449 (2010). 10.1021/jp104783r
17. A. Isihara, J. Phys. A 1, 539 (1968). 10.1088/0305-4470/1/5/305
18. R. Silbey and R. A. Harris, J. Chem. Phys. 80, 2615 (1984). 10.1063/1.447055
19. D. Yarkony and R. J. Silbey, J. Chem. Phys. 65, 1042 (1976). 10.1063/1.433182
20. D. R. Yarkony and R. J. Silbey, J. Chem. Phys. 67, 5818 (1977). 10.1063/1.434789
21. X. Song, H. Wang, and T. Van Voorhis, J. Chem. Phys. 129, 144502 (2008). 10.1063/1.2991294
22. Y. C. Cheng and R. J. Silbey, J. Chem. Phys. 128, 114713 (2008). 10.1063/1.2894840 (Pubitemid 351423237)
23. A. J. Leggett, S. Chakravarty, A. T. Dorsey, M. P.A. Fisher, A. Garg, and W. Zwerger, Rev. Mod. Phys. 59, 1 (1987). 10.1103/RevModPhys.59.1
24. G. D. Mahan, Many-Particle Physics (Plenum, New York, 1983).