Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface

Journal of Computational Physics

Volumn 283, Issue , 2015, Pages 299-311

  Geng, Hua Y ^a,b  

^a RESEARCH CENTER OF LASER FUSION   (China)

^b Baker Laboratory ^*  (United States)

Author keywords

Ab initio method; Atomic hydrogen; Molecular dynamics; Path integral; Quantum statistics

Indexed keywords

FREE ENERGY; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SAMPLING; STATISTICAL MECHANICS;

AB INITIO; AB INITIO METHOD; ATOMIC HYDROGEN; FCC PHASE; INTERNAL ENERGIES; MULTILEVEL SAMPLINGS; PATH INTEGRAL; PATH-INTEGRAL MOLECULAR DYNAMICS; POTENTIAL SURFACES; QUANTUM STATISTICS;

MOLECULAR DYNAMICS;

EID: 84918834395     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2014.12.007     Document Type: Article

References (61)

1. Feynman R.P., Hibbs A.R. Quantum Mechanics and Path Integrals 1965, McGraw-Hill, New York.
2. Ceperley D.M. Rev. Mod. Phys. 1995, 67:279.
3. Chandler D., Wolynes P.G. J. Chem. Phys. 1981, 74:4078.
4. Barker J.A. J. Chem. Phys. 1979, 70:2914.
5. Parrinello M., Rahman A. J. Chem. Phys. 1984, 80:860.
6. Raedt B.D., Sprik M., Klein M.L. J. Chem. Phys. 1984, 80:5719.
7. Trotter H.F. Proc. Am. Math. Soc. 1959, 10:545.
8. Marx D., Parrinello M. J. Chem. Phys. 1996, 104:4077.
9. Tuckerman M.E., Marx D., Klein M.L., Parrinello M. J. Chem. Phys. 1996, 104:5579.
10. Weht R.O., Kohanoff J., Estrin D.A., Chakravarty C. J. Chem. Phys. 1998, 108:8848.
11. Pavese M., Berard D.R., Voth G.A. Chem. Phys. Lett. 1999, 300:93.
12. Geng H.Y., Chen Y., Kaneta Y., Kinoshita M. J. Alloys Compd. 2008, 457:465.
13. Pollock E.L., Ceperley D.M. Phys. Rev. B 1984, 30:2555.
14. Chin S.A. Phys. Lett. A 1997, 226:344.
15. Suzuki M. Phys. Lett. A 1995, 201:425.
16. Takahashi M., Imada M. J. Phys. Soc. Jpn. 1984, 53:3765.
17. Yamamoto T.M. J. Chem. Phys. 2005, 123:104101.
18. Jang S., Jang S., Voth G.A. J. Chem. Phys. 2001, 115:7832.
19. Zillich R.E., Mayrhofer J.M., Chin S.A. J. Chem. Phys. 2010, 132:044103.
20. Markland T.E., Manolopoulos D.E. J. Chem. Phys. 2008, 129:024105.
21. Markland T.E., Manolopoulos D.E. Chem. Phys. Lett. 2008, 464:256.
22. Ceriotti M., Manolopoulos D.E., Parrinello M. J. Chem. Phys. 2011, 134:084104.
23. Li Y., Miller W.H. Mol. Phys. 2005, 103:203.
24. Steele R.P., Zwickl J., Shushkov P., Tully J.C. J. Chem. Phys. 2011, 134:074112.
25. Tuckerman M.E., Berne B.J., Martyna G.J., Klein M.L. J. Chem. Phys. 1993, 99:2796.
26. Raedt H.D., Raedt B.D. Phys. Rev. A 1983, 28:3575.
27. Fye R.M. Phys. Rev. B 1986, 33:6271.
28. Takahashi M., Imada M. J. Phys. Soc. Jpn. 1984, 53:963.
29. Herman M.F., Bruskin E.J., Berne B.J. J. Chem. Phys. 1982, 76:5150.
30. Kirkwood J.G. J. Chem. Phys. 1935, 3:300.
31. Habershon S., Manolopoulos D.E. J. Chem. Phys. 2011, 135:224111.
32. Morales J., Singer K. Mol. Phys. 1991, 73:873.
33. Perez A., von Lilienfeld O.A. J. Chem. Theory Comput. 2011, 7:2358.
34. Resat H., Mezei M. J. Chem. Phys. 1993, 99:6052.
35. Mezei M., Beveridge D.L. Ann. Acad. Sci. (N.Y.) 1986, 482:1.
36. Mezei M. J. Comput. Chem. 1992, 13:651.
37. Tuckerman M.E., Berne B.J., Martyna G.J. J. Chem. Phys. 1992, 97:1990.
38. Andersen H.C. J. Chem. Phys. 1980, 72:2384.
39. Mezei M. J. Phys. Chem. 1991, 95:7042.
40. Ercolessi F., Adams J.B. Europhys. Lett. 1994, 26:583.
41. Brommer P., Gähler F. Model. Simul. Mater. Sci. Eng. 2007, 15:295.
42. Brommer P., Gähler F. Philos. Mag. 2006, 86:753.
43. Mao H.K., Hemley R.J. Rev. Mod. Phys. 1994, 66:671.
44. McMahon J.M., Morales M.A., Pierleoni C., Ceperley D.M. Rev. Mod. Phys. 2012, 84:1607.
45. Geng H.Y., Song H.X., Li J.F., Wu Q. J. Appl. Phys. 2012, 111:063510.
46. Jones M.D., Ceperley D.M. Phys. Rev. Lett. 1996, 76:4572.
47. Luehr N., Markland T.E., Martinez T.J. J. Chem. Phys. 2014, 140:084116. Similar technique to split ab initio potentials was also discussed in, in which two schemes (fragment decomposition and range separation of the Coulomb operator) was suggested. Though their method is more or less subjected to the physical construction of the system, the arbitrary splitting proposed in Eq. (12) is much flexible. For example one can easily facilitate the sampling of the potential from quantum Monte Carlo (QMC) calculations on top of the DFT potential and simple model pair-potential as V=V~DFT+(VQMC-V~DFT) and V~DFT=VPP+(VDFT-VPP) using a three-layer scheme.
48. Kresse G., Furthmüller J. Phys. Rev. B 1996, 54:11169.
49. Blöchl P.E. Phys. Rev. B 1994, 50:17953.
50. Kresse G., Joubert D. Phys. Rev. B 1999, 59:1758.
51. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 1996, 77:3865.
52. Mielke S.L., Truhlar D.G. J. Chem. Phys. 2001, 114:621. The original formulation of RPC, which uses normal mode transformation, should also be accurate to the linear order only, see.
53. Predescu C., Doll J.D. J. Chem. Phys. 2002, 117:7448. The reweighted path integral (RPI) scheme is promising in this respect, which does not need high order derivatives of the potential. For details about RPI, please refer to.
54. Predescu C., Doll J.D. Phys. Rev. E 2003, 67:026124.
55. Predescu C., Sabo D., Doll J.D. J. Chem. Phys. 2003, 119:4641.
56. Predescu C. J. Phys. Chem. B 2005, 110:667.
57. Ceriotti M., Parrinello M., Markland T.E., Manolopoulos D.E. J. Chem. Phys. 2010, 133:124104.
58. Ceriotti M., Manolopoulos D.E. Phys. Rev. Lett. 2012, 109:100604.
59. Brualla L., Sakkos K., Boronat J., Casulleras J. J. Chem. Phys. 2004, 121:636.
60. Cuccoli A., Macchi A., Pedrolli G., Tognetti V., Vaia R. Phys. Rev. B 1995, 51:12369.
61. Mielke S.L., Truhlar D.G. Chem. Phys. Lett. 2003, 378:317.