Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

Journal of Chemical Physics

Volumn 141, Issue 18, 2014, Pages

  Rossi, Mariana ^a   Liu, Hanchao ^b   Paesani, Francesco ^c   Bowman, Joel ^b   Ceriotti, Michele ^d  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b EMORY UNIVERSITY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; MOLECULAR DYNAMICS; PHILOSOPHICAL ASPECTS; POTENTIAL ENERGY; QUANTUM ELECTRONICS;

CLASSICAL MOLECULAR DYNAMICS; DIPOLE MOMENT SURFACES; HIGHEST TEMPERATURE; NUCLEAR QUANTUM EFFECTS; QUANTUM DYNAMICS SIMULATION; QUANTUM MECHANICAL EFFECTS; QUANTUM-CLASSICAL; THERMODYNAMIC STATE;

DEGREES OF FREEDOM (MECHANICS);

EID: 84922510432     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4901214     Document Type: Article

References (39)

1. Y. Wang and J. M. Bowman, J. Chem. Phys. 134, 154510 (2011). 10.1063/1.3579995
2. Y. Wang and J. M. Bowman, J. Chem. Phys. 136, 144113 (2012). 10.1063/1.3700165
3. H. Torii, J. Phys. Chem. A 110, 9469 (2006). 10.1021/jp062033s
4. J. L. Skinner, B. M. Auer, and Y.-S. Lin, Advances in Chemical Physics (Wiley-Blackwell, 2009), pp. 59-103.
5. S. M. Gruenbaum, C. J. Tainter, L. Shi, Y. Ni, and J. L. Skinner, J. Chem. Theory Comput. 9, 3109 (2013). 10.1021/ct400292q
6. W. H. Miller, Proc. Natl. Acad. Sci. U.S.A. 102, 6660 (2005). 10.1073/pnas.0408043102
7. J. Liu and W. H. Miller, J. Chem. Phys. 125, 224104 (2006). 10.1063/1.2395941
8. J. Liu, W. H. Miller, F. Paesani, W. Zhang, and D. A. Case, J. Chem. Phys. 131, 164509 (2009). 10.1063/1.3254372
9. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994). 10.1063/1.467176
10. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2371 (1999). 10.1063/1.479515
11. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004). 10.1063/1.1777575
12. S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller, Annu. Rev. Phys. Chem. 64, 387 (2013). 10.1146/annurev-physchem-040412-110122
13. M. Rossi, M. Ceriotti, and D. E. Manolopoulos, J. Chem. Phys. 140, 234116 (2014). 10.1063/1.4883861
14. F. Paesani and G. A. Voth, J. Chem. Phys. 132, 014105 (2010). 10.1063/1.3291212
15. H. Ahlborn, X. Ji, B. Space, and P. B. Moore, J. Chem. Phys. 111, 10622 (1999). 10.1063/1.480415
16. S. Habershon, G. S. Fanourgakis, and D. E. Manolopoulos, J. Chem. Phys. 129, 074501 (2008). 10.1063/1.2968555
17. A. Witt, S. D. Ivanov, M. Shiga, H. Forbert, and D. Marx, J. Chem. Phys. 130, 194510 (2009). 10.1063/1.3125009
18. S. D. Ivanov, A. Witt, M. Shiga, and D. Marx, J. Chem. Phys. 132, 031101 (2010). 10.1063/1.3290958
19. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
20. S. Jang, A. V. Sinitskiy, and G. A. Voth, J. Chem. Phys. 140, 154103 (2014). 10.1063/1.4870717
21. B. J. Braams and D. E. Manolopoulos, J. Chem. Phys. 125, 124105 (2006). 10.1063/1.2357599
22. T. J. H. Hele and S. C. Althorpe, J. Chem. Phys. 138, 084108 (2013). 10.1063/1.4792697
23. M. Ceriotti, J. More, and D. E. Manolopoulos, Comput. Phys. Commun. 185, 1019 (2014). 10.1016/j.cpc.2013.10.027
24. S. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
25. M. Ceriotti, M. Parrinello, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 133, 124104 (2010). 10.1063/1.3489925
26. G. Bussi, D. Donadio, and M. Parrinello, J. Chem. Phys. 126, 014101 (2007). 10.1063/1.2408420
27. A. Pérez, M. E. Tuckerman, and M. H. Müser, J. Chem. Phys. 130, 184105 (2009). 10.1063/1.3126950
28. See supplementary material at http://dx.doi.org/10.1063/1.4901214 E-JCPSA6-141-003443 for computational details and a discussion of their impact on the results of the different methods.
29. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10458 (1997). 10.1063/1.474210
30. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. (Theor. Chim. Acta) 100, 191 (1998). 10.1007/s002140050379
31. J. M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003). 10.1080/0144235031000124163
32. 2O ice Ih," J. Phys. Chem. B (published online 2014). 10.1021/jp5061182
33. H. Liu, Y. Wang, and J. M. Bowman, J. Am. Chem. Soc. 136, 5888 (2014). 10.1021/ja501986t
34. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, 1999).
35. J. R. Schmidt, S. A. Corcelli, and J. L. Skinner, J. Chem. Phys. 123, 044513 (2005). 10.1063/1.1961472
36. H. Bakker and J. Skinner, Chem. Rev. 110, 1498 (2010). 10.1021/cr9001879
37. Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011). 10.1063/1.3554905
38. F. Paesani, S. S. Xantheas, and G. A. Voth, J. Phys. Chem. B 113, 13118 (2009). 10.1021/jp907648y
39. J.-H. Choi and M. Cho, J. Chem. Phys. 138, 174108 (2013). 10.1063/1.4802991