Stochastic many-body perturbation theory for anharmonic molecular vibrations

Journal of Chemical Physics

Volumn 141, Issue 8, 2014, Pages

  Hermes, Matthew R ^a   Hirata, So ^a,b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; QUANTUM CHEMISTRY; QUANTUM THEORY; STOCHASTIC SYSTEMS;

MANY BODY PERTURBATION THEORY; MEMORY-EFFICIENT ALGORITHMS; MONTE CARLO INTEGRATION; QUANTUM MONTE CARLO METHODS; SELF-CONSISTENT SOLUTION; TRANSITION FREQUENCIES; VIBRATIONAL DEGREES OF FREEDOM; VIBRATIONAL PERTURBATION THEORY;

CARRIER CONCENTRATION;

EID: 84906871698     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4892614     Document Type: Article

References (80)

1. J. M. Bowman, T. Carrington, and H.-D. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
2. L. Lodi and J. Tennyson, J. Phys. B: At. Mol. Opt. Phys. 43, 133001 (2010). 10.1088/0953-4075/43/13/133001
3. J. M. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
4. J. M. Bowman, Acc. Chem. Res. 19, 202 (1986). 10.1021/ar00127a002
5. M. A. Ratner and R. B. Gerber, J. Phys. Chem. 90, 20 (1986). 10.1021/j100273a008
6. L. S. Norris, M. A. Ratner, A. E. Roitberg, and R. B. Gerber, J. Chem. Phys. 105, 11261 (1996). 10.1063/1.472922
7. O. Christiansen, J. Chem. Phys. 119, 5773 (2003). 10.1063/1.1601593
8. F. L. Tobin and J. M. Bowman, Chem. Phys. 47, 151 (1980). 10.1016/0301-0104(80)85002-6
9. O. Christiansen, J. Chem. Phys. 120, 2149 (2004). 10.1063/1.1637579
10. S. Hirata, M. Keçeli, and K. Yagi, J. Chem. Phys. 133, 034109 (2010). 10.1063/1.3462237
11. S. Hirata, Theor. Chem. Acc. 129, 727 (2011). 10.1007/s00214-011-0954-4
12. S. Hirata, M. Keçeli, Y.-y. Ohnishi, O. Sode, and K. Yagi, Annu. Rev. Phys. Chem. 63, 131 (2012). 10.1146/annurev-physchem-032511-143718
13. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981). 10.1146/annurev.pc.32.100181.002043
14. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics (Cambridge University Press, 2009).
15. I. M. Mills and A. G. Robiette, Mol. Phys. 56, 743 (1985). 10.1080/00268978500102691
16. R. D. Amos, N. C. Handy, W. H. Green, D. Jayatilaka, A. Willetts, and P. Palmieri, J. Chem. Phys. 95, 8323 (1991). 10.1063/1.461259
17. J. M. L. Martin, T. J. Lee, P. R. Taylor, and J.-P. François, J. Chem. Phys. 103, 2589 (1995). 10.1063/1.469681
18. V. Barone and C. Minichino, J. Mol. Struct.: THEOCHEM 330, 365 (1995). 10.1016/0166-1280(94)03862-F
19. V. Barone, J. Chem. Phys. 120, 3059 (2004). 10.1063/1.1637580
20. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
21. D. A. Matthews, J. Vázquez, and J. F. Stanton, Mol. Phys. 105, 2659 (2007). 10.1080/00268970701618424
22. J. Vázquez and J. F. Stanton, Mol. Phys. 105, 101 (2007). 10.1080/00268970601135784
23. A. A. Maradudin and A. E. Fein, Phys. Rev. 128, 2589 (1962). 10.1103/PhysRev.128.2589
24. R. A. Cowley, Adv. Phys. 12, 421 (1963). 10.1080/00018736300101333
25. V. V. Goldman, G. K. Horton, and M. L. Klein, Phys. Rev. Lett. 21, 1527 (1968). 10.1103/PhysRevLett.21.1527
26. T. R. Koehler, Phys. Rev. Lett. 22, 777 (1969). 10.1103/PhysRevLett.22. 777
27. M. R. Hermes and S. Hirata, J. Chem. Phys. 139, 034111 (2013). 10.1063/1.4813123
28. M. Keçeli and S. Hirata, J. Chem. Phys. 135, 134108 (2011). 10.1063/1.3644895
29. M. R. Hermes, M. Keçeli, and S. Hirata, J. Chem. Phys. 136, 234109 (2012). 10.1063/1.4729602
30. M. R. Hermes and S. Hirata, J. Phys. Chem. A 117, 7179 (2013). 10.1021/jp4008834
31. D. J. Hooton, Philos. Mag. 3, 49 (1958). 10.1080/14786435808243224
32. P. Choquard, The Anharmonic Crystal (W. A. Benjamin, Inc., 1967).
33. N. S. Gillis, N. R. Werthamer, and T. R. Koehler, Phys. Rev. 165, 951 (1968). 10.1103/PhysRev.165.951
34. M. V. Kuzmin and A. A. Stuchebrukhov, Chem. Phys. Lett. 119, 556 (1985). 10.1016/0009-2614(85)85388-4
35. A. A. Stuchebrukhov, J. Mol. Struct. 178, 261 (1988). 10.1016/0022-2860(88)85024-5
36. O. V. Boyarkin, S. I. Ionov, A. A. Stuchebrukhov, V. N. Bagratashvili, and M. S. Djidjoev, J. Phys. Chem. 94, 1294 (1990). 10.1021/j100367a018
37. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10.1103/RevModPhys.73.33
38. R. J. Needs, M. D. Towler, N. D. Drummond, and P. López Ríos, J. Phys.: Condens. Matter 22, 023201 (2010). 10.1088/0953-8984/22/ 2/023201
39. B. M. Austin, D. Y. Zubarev, and W. A. Lester Jr., Chem. Rev. 112, 263 (2012). 10.1021/cr2001564
40. L. K. Wagner, Int. J. Quantum Chem. 114, 94 (2014). 10.1002/qua.24526
41. A. B. McCoy, Int. Rev. Phys. Chem. 25, 77 (2006). 10.1080/ 01442350600679347
42. A. B. McCoy, in Advances in Quantum Monte Carlo, edited by J. B. Anderson and S. M. Rothstein (American Chemical Society, 2007), Vol. 953, Chap. 11.
43. R. C. Grimm and R. G. Storer, J. Comput. Phys. 7, 134 (1971). 10.1016/0021-9991(71)90054-4
44. S. Hirata, X. He, M. R. Hermes, and S. Y. Willow, J. Phys. Chem. A 118, 655 (2014). 10.1021/jp410587b
45. P. Pulay, Adv. Chem. Phys. 69, 241 (1987). 10.1002/9780470142943.ch4
46. K. Yagi, K. Hirao, T. Taketsugu, M. W. Schmidt, and M. S. Gordon, J. Chem. Phys. 121, 1383 (2004). 10.1063/1.1764501
47. S. Y. Willow, K. S. Kim, and S. Hirata, J. Chem. Phys. 137, 204122 (2012). 10.1063/1.4768697
48. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953). 10.1063/1.1699114
49. A. S. Kronrod, Nodes and Weights of Quadrature Formulas: Sixteen-Place Tables (Consultants Bureau, New York, 1965).
50. H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989). 10.1063/1.457480
51. F. Calvo, P. Parneix, and N.-T. Van-Oanh, J. Chem. Phys. 133, 074303 (2010). 10.1063/1.3465554
52. S. E. Brown, I. Georgescu, and V. A. Mandelshtam, J. Chem. Phys. 138, 044317 (2013). 10.1063/1.4788977
53. I. Georgescu, S. Jitomirskaya, and V. A. Mandelshtam, J. Chem. Phys. 139, 204104 (2013). 10.1063/1.4829836
54. I. Errea, M. Calandra, and F. Mauri, Phys. Rev. B 89, 064302 (2014). 10.1103/PhysRevB.89.064302
55. S. Y. Willow, M. R. Hermes, K. S. Kim, and S. Hirata, J. Chem. Theory Comput. 9, 4396 (2013). 10.1021/ct400557z
56. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975). 10.1063/1.431514
57. H.-S. Lee, J. M. Herbert, and A. B. McCoy, J. Chem. Phys. 110, 5481 (1999). 10.1063/1.478444
58. A. S. Petit and A. B. McCoy, J. Phys. Chem. A 117, 7009 (2013). 10.1021/jp312710u
59. + using diffusion Monte Carlo," J. Phys. Chem. A (published online). 10.1021/jp408821a
60. D. Blume, M. Lewerenz, and K. B. Whaley, J. Chem. Phys. 107, 9067 (1997). 10.1063/1.3392834
61. D. Blume, M. Lewerenz, P. Niyaz, and K. B. Whaley, Phys. Rev. E 55, 3664 (1997). 10.1103/PhysRevE.55.3664
62. W. Jones and N. H. March, Theoretical Solid State Physics (Wiley, 1973).
63. N. H. March, W. H. Young, and S. Sampanthar, The Many-Body Problem in Quantum Mechanics (Cambridge University Press, 1967).
64. J. T. Krogel and D. M. Ceperley, in Advances in Quantum Monte Carlo, edited by S. Tanaka, S. M. Rothstein, and W. A. Lester Jr. (American Chemical Society, 2012), Vol. 1094, Chap. 2.
65. D. M. Ceperley and B. Bernu, J. Chem. Phys. 89, 6316 (1988). 10.1063/1.455398
66. B. Bernu, D. M. Ceperley, and W. A. Lester Jr., J. Chem. Phys. 93, 552 (1990). 10.1063/1.459555
67. S. Y. Willow, K. S. Kim, and S. Hirata, J. Chem. Phys. 138, 164111 (2013). 10.1063/1.4801862
68. S. Y. Willow and S. Hirata, J. Chem. Phys. 140, 024111 (2014). 10.1063/1.4861561
69. S. Y. Willow, J. Zhang, E. F. Valeev, and S. Hirata, J. Chem. Phys. 140, 031101 (2014). 10.1063/1.4862255
70. R. Baer, M. Head-Gordon, and D. Neuhauser, J. Chem. Phys. 109, 6219 (1998). 10.1063/1.477300
71. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003). 10.1103/PhysRevLett.90.136401
72. A. J. W. Thom and A. Alavi, Phys. Rev. Lett. 99, 143001 (2007). 10.1103/PhysRevLett.99.143001
73. Y. Ohtsuka and S. Nagase, Chem. Phys. Lett. 463, 431 (2008). 10.1016/j.cplett.2008.08.090
74. G. H. Booth, A. J. W. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 10.1063/1.3193710
75. D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 132, 041103 (2010). 10.1063/1.3302277
76. J. J. Shepherd, G. H. Booth, and A. Alavi, J. Chem. Phys. 136, 244101 (2012). 10.1063/1.4720076
77. D. Neuhauser, E. Rabani, and R. Baer, J. Chem. Theory Comput. 9, 24 (2013). 10.1021/ct300946j
78. S. Ten-no, J. Chem. Phys. 138, 164126 (2013). 10.1063/1.4802766
79. M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, and W. A. de Jong, Comput. Phys. Commun. 181, 1477 (2010). 10.1016/j.cpc.2010.04.018
80. J. Tennyson, N. F. Zobov, R. Williamson, O. L. Polyansky, and P. F. Bernath, J. Phys. Chem. Ref. Data 30, 735 (2001). 10.1063/1.1364517