A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

Journal of Chemical Physics

Volumn 143, Issue 9, 2015, Pages

  Sinitskiy, Anton V ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; MECHANICS; POTENTIAL ENERGY; POTENTIAL ENERGY FUNCTIONS; QUANTUM ELECTRONICS; QUANTUM OPTICS; SET THEORY; STATISTICAL MECHANICS;

CLASSICAL STATISTICAL MECHANICS; CLASSICAL TECHNIQUES; COMPUTATIONAL MODEL; MOLECULAR ENVIRONMENT; PATH INTEGRAL APPROACH; QUANTUM MECHANICAL OPERATORS; QUANTUM STATISTICAL MECHANICS; STATISTICAL PHYSICS;

QUANTUM THEORY;

QUANTUM THEORY; THEORETICAL MODEL;

MODELS, THEORETICAL; QUANTUM THEORY;

EID: 84940883084     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4929790     Document Type: Article

References (39)

1. R. P. Feynman, Statistical Mechanics: A Set of Lectures (W. A. Benjamin, Reading, Massachusetts, 1972).
2. P. O. Löwdin, Rev. Mod. Phys. 35, 724 (1963). 10.1103/RevModPhys.35.724
3. A. Kohen and J. P. Klinman, Chem. Biol. 6, 191 (1999). 10.1016/S1074-5521(99)80058-1
4. H. Engel, D. Doron, A. Kohen, and D. T. Major, J. Chem. Theory Comput. 8, 1223 (2012). 10.1021/ct200874q
5. F. Calvo, C. Falvo, and P. Parneix, J. Phys. Chem. A 118, 5427 (2014). 10.1021/jp5040147
6. J. Chen, X. Ren, X. Z. Li, D. Alfe, and E. Wang, J. Chem. Phys. 141, 024501 (2014). 10.1063/1.4886075
7. P. Durlak and Z. Latajka, Phys. Chem. Chem. Phys. 16, 23026 (2014). 10.1039/C4CP02569E
8. N. Kungwan, Y. Ogata, S. Hannongbua, and M. Tachikawa, Theor. Chem. Acc. 133, 1553 (2014). 10.1007/s00214-014-1553-y
9. O. Marsalek, P.-Y. Chen, R. Dupuis, M. Benoit, M. Méheut, Z. Bačić, and M. E. Tuckerman, J. Chem. Theory Comput. 10, 1440 (2014). 10.1021/ct400911m
10. S. Wolf, E. Curotto, and M. Mella, Int. J. Quantum Chem. 114, 611 (2014). 10.1002/qua.24647
11. K. Y. Wong, Y. Xu, and D. M. York, J. Comput. Chem. 35, 1302 (2014). 10.1002/jcc.23628
12. A. Kuki and P. G. Wolynes, Science 236, 1647 (1987). 10.1126/science.3603005
13. L. Muhlbacher, J. Ankerhold, and A. Komnik, Phys. Rev. Lett. 95, 220404 (2005). 10.1103/physrevlett.95.220404
14. J. S. Kretchmer and T. F. Miller 3rd, J. Chem. Phys. 138, 134109 (2013). 10.1063/1.4797462
15. F. Calvo, P. Parneix, and N. T. Van-Oanh, J. Chem. Phys. 132, 124308 (2010). 10.1063/1.3367719
16. N. Faruk, M. Schmidt, H. Li, R. J. Le Roy, and P. N. Roy, J. Chem. Phys. 141, 014310 (2014). 10.1063/1.4885275
17. P. Sindzingre, D. M. Ceperley, and M. L. Klein, Phys. Rev. Lett. 67, 1871 (1991). 10.1103/PhysRevLett.67.1871
18. D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995). 10.1103/RevModPhys.67.279
19. J. Chen, X. Z. Li, Q. Zhang, M. I. Probert, C. J. Pickard, R. J. Needs, A. Michaelides, and E. Wang, Nat. Commun. 4, 2064 (2013). 10.1038/ncomms3064
20. M. A. Morales, J. M. McMahon, C. Pierleoni, and D. M. Ceperley, Phys. Rev. Lett. 110, 065702 (2013). 10.1103/PhysRevLett.110.065702
21. C. M. Herdman, A. Rommal, and A. Del Maestro, Phys. Rev. B 89, 224502 (2014). 10.1103/PhysRevB.89.224502
22. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
23. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981). 10.1063/1.441588
24. K. S. Schweizer, R. M. Stratt, D. Chandler, and P. G. Wolynes, J. Chem. Phys. 75, 1347 (1981). 10.1063/1.442141
25. M. F. Herman, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 76, 5150 (1982). 10.1063/1.442815
26. B. De Raedt, M. Sprik, and M. L. Klein, J. Chem. Phys. 80, 5719 (1984). 10.1063/1.446641
27. M. Parrinello and A. Rahman, J. Chem. Phys. 80, 860 (1984). 10.1063/1.446740
28. R. D. Coalson, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 85, 4567 (1986). 10.1063/1.451778
29. M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993). 10.1063/1.465188
30. G. A. Voth, Coarse-Graining of Condensed Phase and Biomolecular Systems (CRC Press, Boca Raton, 2009).
31. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5093 (1994). 10.1063/1.467175
32. See supplementary material at http://dx.doi.org/10.1063/1.4929790 E-JCPSA6-143-009534 for complete derivations of the results presented in Sec. II. Technical details on the numerical simulations presented in Sec. III are given in the Supplementary Material, but not in the Appendix.
33. W. G. Noid, J.-W. Chu, G. S. Ayton, V. Krishna, S. Izvekov, G. A. Voth, A. Das, and H. C. Andersen, J. Chem. Phys. 128, 244114 (2008). 10.1063/1.2938860
34. S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005). 10.1021/jp044629q
35. A. V. Sinitskiy and G. A. Voth, Chem. Phys. 422, 165 (2013). 10.1016/j.chemphys.2013.01.024
36. H. Weyl, Z. Phys. 46, 1 (1927). 10.1007/BF02055756
37. M. G. Saunders and G. A. Voth, Annu. Rev. Biophys. 42, 73 (2013). 10.1146/annurev-biophys-083012-130348
38. J. F. Dama, A. V. Sinitskiy, M. McCullagh, J. Weare, B. Roux, A. R. Dinner, and G. A. Voth, J. Chem. Theory Comput. 9, 2466 (2013). 10.1021/ct4000444
39. A. Davtyan, J. F. Dama, A. V. Sinitskiy, and G. A. Voth, J. Chem. Theory Comput. 10, 5265 (2014). 10.1021/ct500834t