Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

Journal of Chemical Physics

Volumn 141, Issue 19, 2014, Pages

  Luo, Ye ^a   Zen, Andrea ^b   Sorella, Sandro ^a  

^a DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^b UNIVERSITÀ DI ROMA LA SAPIENZA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; ATOMS; CALCULATIONS; MOLECULAR DYNAMICS; PHOSPHORUS COMPOUNDS; SULFUR DIOXIDE; SYSTEMATIC ERRORS; WAVE FUNCTIONS;

AB INITIO MOLECULAR DYNAMICS; AB INITIO SIMULATIONS; BENCHMARK CALCULATIONS; COMPUTATIONAL EFFORT; LANGEVIN MOLECULAR DYNAMICS; STATISTICAL EVALUATION; VARIATIONAL PARAMETERS; VIBRATIONAL PROPERTIES;

MONTE CARLO METHODS;

EID: 84911921628     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4901430     Document Type: Article

References (62)

1. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and H. Rhenning, Phys. Rev. Lett. 98, 110201 (2007). 10.1103/PhysRevLett.98.110201
2. E. Neuscamman, C. J. Umrigar, and G. K.-L. Chan, Phys. Rev. B 85, 045103 (2012). 10.1103/PhysRevB.85.045103
3. S. Sorella, M. Casula, and D. Rocca, J. Chem. Phys. 127, 014105 (2007). 10.1063/1.2746035
4. W. McMillan, Phys. Rev. 138, A442 (1965). 10.1103/PhysRev.138.A442
5. R. Assaraf and M. Caffarel, J. Chem. Phys. 113, 4028 (2000). 10.1063/1.1286598
6. R. Assaraf and M. Caffarel, J. Chem. Phys. 119, 10536 (2003). 10.1063/1.1621615
7. S. Sorella and L. Capriotti, J. Chem. Phys. 133, 234111 (2010). 10.1063/1.3516208
8. C. Attaccalite and S. Sorella, Phys. Rev. Lett. 100, 114501 (2008). 10.1103/PhysRevLett.100.114501
9. A. Zen, Y. Luo, S. Sorella, and L. Guidoni, J. Chem. Theory Comput. 9, 4332 (2013). 10.1021/ct400382m
10. E. Coccia, D. Varsano, and L. Guidoni, J. Chem. Theory Comput. 9, 8 (2013). 10.1021/ct3007502
11. M. Barborini and L. Guidoni, J. Chem. Phys. 137, 224309 (2012). 10.1063/1.4769791
12. E. Coccia, D. Varsano, and L. Guidoni, J. Chem. Theory Comput. 10, 501 (2014). 10.1021/ct400943a
13. R. Guareschi and C. Filippi, J. Chem. Theory Comput. 9, 5513 (2013). 10.1021/ct400876y
14. J. C. Grossmann and L. Mitas, Phys. Rev. Lett. 94, 056403 (2005). 10.1103/PhysRevLett.94.056403
15. G. Mazzola, S. Yunoki, and S. Sorella, Nat. Commun. 5, 3847 (2014). 10.1038/ncomms4487
16. F. A. Reboredo and J. Kim, J. Chem. Phys. 140, 074103 (2014). 10.1063/1.4861222
17. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
18. A. Laio, S. Bernard, G. Chiarotti, S. Scandolo, and E. Tosatti, Science 287, 1027 (2000). 10.1126/science.287.5455.1027
19. S. Scandolo, Proc. Natl. Acad. Sci. U.S.A. 100, 3051 (2003). 10.1073/pnas.0038012100
20. C. Cavazzoni, Science 283, 44 (1999). 10.1126/science.283.5398.44
21. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
22. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
23. U. Rothlisberger and W. Andreoni, J. Chem. Phys. 94, 8129 (1991). 10.1063/1.460096
24. J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, and M. Parrinello, J. Chem. Phys. 122, 014515 (2005). 10.1063/1.1828433
25. D. Alfe, M. J. Gillan, and G. D. Price, Earth Planet. Sci. Lett. 195, 91 (2002). 10.1016/S0012-821X(01)00568-4
26. M. Bernasconi, P. Silvestrelli, and M. Parrinello, Phys. Rev. Lett. 81, 1235 (1998). 10.1103/PhysRevLett.81.1235
27. D. Ceperley and M. Dewing, J. Chem. Phys. 110, 9812 (1999). 10.1063/1.478034
28. C. Pierleoni and D. M. Ceperley, Lect. Notes Phys. 703, 641 (2006). 10.1007/3-540-35273-2
29. M. A. Morales, C. Pierleoni, E. Schwegler, and D. M. Ceperley, Proc. Natl. Acad. Sci. U.S.A. 107, 12799 (2010). 10.1073/pnas.1007309107
30. M. A. Morales, C. Pierleoni, and D. M. Ceperley, Phys. Rev. E 81, 021202 (2010). 10.1103/PhysRevE.81.021202
31. S. Duane, A. Kennedy, B. Pendleton, and D. Roweth, Phys. Lett. B 195, 216 (1987). 10.1016/0370-2693(87)91197-X
32. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (Dover Publications, 1955).
33. M.-P. Gaigeot, M. Martinez, and R. Vuilleumier, Mol. Phys. 105, 2857 (2007). 10.1080/00268970701724974
34. B. A. Hess, L. J. Schaad, P. Carsky, and R. Zahradnik, Chem. Rev. 86, 709 (1986). 10.1021/cr00074a004
35. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996). 10.1021/jp960976r
36. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10458 (1997). 10.1063/1.474210
37. J. Koput, S. Carter, and N. C. Handy, J. Chem. Phys. 115, 8345 (2001). 10.1063/1.1410976
38. P. Cassam-Chenai and J. Lievin, Int. J. Quantum Chem. 93, 245 (2003). 10.1002/qua.10556
39. J. M. Bowman, Acc. Chem. Res. 19, 202 (1986). 10.1021/ar00127a002
40. R. B. Gerber and M. A. Ratner, Adv. Chem. Phys. 70, 97 (1988). 10.1002/9780470141199.ch4
41. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 111, 1823 (1999). 10.1063/1.479452
42. G. Czako, T. Furtenbacher, A. G. Csaszar, and V. Szalay, Mol. Phys. 102, 2411 (2004). 10.1080/0026897042000274991
43. E. Matyus, G. Czako, B. T. Sutcliffe, and A. G. Csaszar, J. Chem. Phys. 127, 084102 (2007). 10.1063/1.2756518
44. W. Schneider and W. Thiel, Chem. Phys. Lett. 157, 367 (1989). 10.1016/0009-2614(89)87263-X
45. D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, Chem. Phys. 123, 187 (1988). 10.1016/0301-0104(88)87271-9
46. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
47. A. Zen, D. Zhelyazov, and L. Guidoni, J. Chem. Theory Comput. 8, 4204 (2012). 10.1021/ct300576n
48. R. Kubo, M. Toda, and N. Hashitsume, Statistical Physics II, Springer Series in Solid-State Sciences Vol. 31 (Springer, Berlin, 1985).
49. M.-P. Gaigeot and M. Sprik, J. Phys. Chem. B 107, 10344 (2003). 10.1021/jp034788u
50. S. Sorella, TurboRVB quantum Monte Carlo package see http://people.sissa.it/sorella/web/index.html (accessed May 2013).
51. T. Schlick, Molecular Modeling and Simulation: An Interdisciplinary Guide (Springer, 2002).
52. T. Kühne, M. Krack, F. Mohamed, and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007). 10.1103/PhysRevLett.98.066401
53. F. Krajewski and M. Parrinello, Phys. Rev. B 73, 041105 (2006). 10.1103/PhysRevB.73.041105
54. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo et al., J. Phys. Cond. Matt. 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
55. E. B. Wilson, J. Chem. Phys. 9, 76 (1941). 10.1063/1.1750829
56. M. Burkatzki, C. Filippi, and M. Dolg, J. Chem. Phys. 126, 234105 (2007). 10.1063/1.2741534
57. S. Sorella, " Many-Electron Approaches in Physics, Chemistry and Mathematics," edited by Walker Bach and Luigi Delle Site (Springer, Berlin, 2013), pp. 207-236.
58. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956). 10.1063/1.1742731
59. See http://webbook.nist.gov/chemistry for Nist chemistry webbook.
60. See http://cccbdb.nist.gov/ for computational chemistry comparison and benchmark database.
61. I. Errea, M. Calandra, and F. Mauri, Phys. Rev. B 89, 064302 (2014). 10.1103/PhysRevB.89.064302
62. A. Zen, Y. Luo, G. Mazzola, L. Guidoni, and S. Sorella, " Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo," (unpublished).