Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

Journal of Chemical Physics

Volumn 144, Issue 5, 2016, Pages

  Marsalek, Ondrej ^a   Markland, Thomas E ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; COSTS; DIMERS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; POLYMERS; QUANTUM ELECTRONICS; QUANTUM THEORY;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; AB INITIO SIMULATIONS; DENSITY FUNCTIONAL TIGHT BINDINGS; ELECTRONIC STRUCTURE THEORY; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL MOLECULAR DYNAMICS; PATH-INTEGRAL SIMULATION;

DENSITY FUNCTIONAL THEORY;

EID: 84957571651     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4941093     Document Type: Article

References (75)

1. M. Parrinello and A. Rahman, J. Chem. Phys. 80, 860 (1984). 10.1063/1.446740
2. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981). 10.1063/1.441588
3. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965), Vol. 2.
4. D. Marx and M. Parrinello, Z. Phys. B: Condens. Matter 95, 143 (1994). 10.1007/BF01312185
5. D. Marx and M. Parrinello, J. Chem. Phys. 104, 4077 (1996). 10.1063/1.471221
6. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, J. Chem. Phys. 104, 5579 (1996). 10.1063/1.471771
7. J. Liu, W. H. Miller, F. Paesani, W. Zhang, and D. A. Case, J. Chem. Phys. 131, 164509 (2009). 10.1063/1.3254372
8. S. Habershon, B. J. Braams, and D. E. Manolopoulos, J. Chem. Phys. 127, 174108 (2007). 10.1063/1.2786451
9. E. Rabani, D. R. Reichman, G. Krilov, and B. J. Berne, Proc. Natl. Acad. Sci. U. S. A. 99, 1129 (2002). 10.1073/pnas.261540698
10. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004). 10.1063/1.1777575
11. 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
12. J. Cao and G. A. Voth, J. Chem. Phys. 101, 6184 (1994). 10.1063/1.468400
13. R. W. Hall and B. J. Berne, J. Chem. Phys. 81, 3641 (1984). 10.1063/1.448112
14. E. Pollock and D. Ceperley, Phys. Rev. B 30, 2555 (1984). 10.1103/PhysRevB.30.2555
15. M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993). 10.1063/1.465188
16. M. Ceriotti, M. Parrinello, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 133, 124104 (2010). 10.1063/1.3489925
17. M. Ceriotti, D. E. Manolopoulos, and M. Parrinello, J. Chem. Phys. 134, 084104 (2011). 10.1063/1.3556661
18. M. Ceriotti and D. E. Manolopoulos, Phys. Rev. Lett. 109, 100604 (2012). 10.1103/PhysRevLett.109.100604
19. M. Shiga and W. Shinoda, J. Chem. Phys. 123, 134502 (2005). 10.1063/1.2035078
20. W. Shinoda and M. Shiga, Phys. Rev. E 71, 041204 (2005). 10.1103/PhysRevE.71.041204
21. A. Pérez and M. E. Tuckerman, J. Chem. Phys. 135, 064104 (2011). 10.1063/1.3609120
22. M. Ceriotti, G. A. R. Brain, O. Riordan, and D. E. Manolopoulos, Proc. R. Soc. A 468, 2 (2011); e-print arXiv:1107.1908. 10.1098/rspa.2011.0413
23. L. Wang, M. Ceriotti, and T. E. Markland, J. Chem. Phys. 141, 104502 (2014). 10.1063/1.4894287
24. M. Ceriotti, J. Cuny, M. Parrinello, and D. E. Manolopoulos, Proc. Natl. Acad. Sci. U. S. A. 110, 15591 (2013). 10.1073/pnas.1308560110
25. L. Wang, S. D. Fried, S. G. Boxer, and T. E. Markland, Proc. Natl. Acad. Sci. U. S. A. 111, 18454 (2014). 10.1073/pnas.1417923111
26. See https://epfl-cosmo.github.io/gle4md/index.html?page=matrix for GLE Input generator.
27. M. Ceriotti and T. E. Markland, J. Chem. Phys. 138, 014112 (2013). 10.1063/1.4772676
28. T. E. Markland and D. E. Manolopoulos, J. Chem. Phys. 129, 024105 (2008). 10.1063/1.2953308
29. T. E. Markland and D. E. Manolopoulos, Chem. Phys. Lett. 464, 256 (2008). 10.1016/j.cplett.2008.09.019
30. G. S. Fanourgakis, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 094102 (2009). 10.1063/1.3216520
31. T. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnikel, D. Porezag, S. Suhai, and R. Scholz, Phys. Status Solidi B 217, 41 (2000). 10.1002/(SICI)1521-3951(200001)217:1<41::AID-PSSB41>3.0.CO;2-V
32. M. F. Herman, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 76, 5150 (1982). 10.1063/1.442815
33. M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992). 10.1063/1.463137
34. M. Gaus, Q. Cui, and M. Elstner, J. Chem. Theory Comput. 7, 931 (2011). 10.1021/ct100684s
35. E. Anglada, J. Junquera, and J. Soler, Phys. Rev. E 68, 055701 (2003). 10.1103/PhysRevE.68.055701
36. M. Guidon, F. Schiffmann, J. Hutter, and J. VandeVondele, J. Chem. Phys. 128, 214104 (2008). 10.1063/1.2931945
37. N. Luehr, T. E. Markland, and T. J. Martínez, J. Chem. Phys. 140, 084116 (2014). 10.1063/1.4866176
38. H. Y. Geng, J. Comput. Phys. 283, 299 (2015). 10.1016/j.jcp.2014.12.007
39. R. P. Steele, J. Chem. Phys. 139, 011102 (2013). 10.1063/1.4812568
40. S. Fatehi and R. P. Steele, J. Chem. Theory Comput. 11, 884 (2015). 10.1021/ct500904x
41. M. Del Ben, J. Hutter, and J. VandeVondele, J. Chem. Phys. 143, 054506 (2015). 10.1063/1.4927325
42. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
43. T. E. Markland, J. A. Morrone, B. J. Berne, K. Miyazaki, E. Rabani, and D. R. Reichman, Nat. Phys. 7, 134 (2011). 10.1038/nphys1865
44. T. E. Markland, J. A. Morrone, K. Miyazaki, B. J. Berne, D. R. Reichman, and E. Rabani, J. Chem. Phys. 136, 074511 (2012); e-print arXiv:1111.4191. 10.1063/1.3684881
45. T. E. Markland and B. J. Berne, Proc. Natl. Acad. Sci. U. S. A. 109, 7988 (2012). 10.1073/pnas.1203365109
46. G. Han, Y. Deng, J. Glimm, and G. Martyna, Comput. Phys. Commun. 176, 271 (2007). 10.1016/j.cpc.2006.10.005
47. T. D. Hone, P. J. Rossky, and G. A. Voth, J. Chem. Phys. 124, 154103 (2006). 10.1063/1.2186636
48. J. A. Morrone, T. E. Markland, M. Ceriotti, and B. J. Berne, J. Chem. Phys. 134, 014103 (2011). 10.1063/1.3518369
49. M. Rossi, M. Ceriotti, and D. E. Manolopoulos, J. Chem. Phys. 140, 234116 (2014); e-print arXiv:1406.1074v1. 10.1063/1.4883861
50. V. Kapil, J. VandeVondele, and M. Ceriotti, J. Chem. Phys. 144, 054111 (2016). 10.1063/1.4941091
51. G. Bussi, D. Donadio, and M. Parrinello, J. Chem. Phys. 126, 014101 (2007). 10.1063/1.2408420
52. M. Ceriotti, J. More, and D. E. Manolopoulos, Comput. Phys. Commun. 185, 1019 (2013). 10.1016/j.cpc.2013.10.027
53. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
54. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, gaussian 09, Revision C.01, Gaussian, Inc., 2009.
55. S. Bahn and K. Jacobsen, Comput. Sci. Eng. 4, 56 (2002). 10.1109/5992.998641
56. J. Hutter, M. Iannuzzi, F. Schiffmann, and J. VandeVondele, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 15 (2014). 10.1002/wcms.1159
57. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005). 10.1016/j.cpc.2004.12.014
58. J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
59. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). 10.1103/PhysRevLett.80.890
60. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
61. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996). 10.1103/PhysRevB.54.1703
62. G. Lippert, J. Hutter, M. Parrinello, G. Lippert, and M. Parrinello, Mol. Phys. 92, 477 (1997). 10.1080/00268979709482119
63. J. VandeVondele and J. Hutter, J. Chem. Phys. 118, 4365 (2003). 10.1063/1.1543154
64. J. Kolafa, J. Comput. Chem. 25, 335 (2004). 10.1002/jcc.10385
65. D. Richters and T. D. Kühne, J. Chem. Phys. 140, 134109 (2014). 10.1063/1.4869865
66. P. Young, Everything You Wanted to Know About Data Analysis and Fitting but Were Afraid to Ask, SpringerBriefs in Physics (Springer, 2015), print ISBN: 978-3-319-19050-1, online ISBN: 978-3-319-19051-8 10.1007/978-3-319-19051-8;
67. e-print arXiv:1210.3781v3 (2012).
68. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 275, 817 (1997). 10.1126/science.275.5301.817
69. P. Koskinen and V. Mäkinen, Comput. Mater. Sci. 47, 237 (2009); e-print arXiv:0910.5861. 10.1016/j.commatsci.2009.07.013
70. C. M. Maupin, B. Aradi, and G. A. Voth, J. Phys. Chem. B 114, 6922 (2010). 10.1021/jp1010555
71. P. Goyal, H.-J. Qian, S. Irle, X. Lu, D. Roston, T. Mori, M. Elstner, and Q. Cui, J. Phys. Chem. B 118, 11007 (2014). 10.1021/jp503372v
72. H. Hu, Z. Lu, M. Elstner, J. Hermans, and W. Yang, J. Phys. Chem. A 111, 5685 (2007). 10.1021/jp070308d
73. Z. Ma, Y. Zhang, and M. E. Tuckerman, J. Chem. Phys. 137, 044506 (2012). 10.1063/1.4736712
74. Y. Peng, Z. Cao, R. Zhou, and G. A. Voth, J. Chem. Theory Comput. 10, 3634 (2014). 10.1021/ct500447r
75. R. Iftimie and J. Schofield, J. Chem. Phys. 114, 6763 (2001). 10.1063/1.1357793