Reactive path integral quantum simulations of molecules solvated in superfluid helium

Computer Physics Communications

Volumn 185, Issue 3, 2014, Pages 884-899

  Walewski, Łukasz ^a   Forbert, Harald ^a   Marx, Dominik ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Cryochemistry; Helium; Path integrals; Solvation; Superfluidity

Indexed keywords

BOSE-EINSTEIN STATISTICS; CRYOCHEMISTRY; HELIUM NANODROPLETS; NANODROPLET; PATH INTEGRAL; PATH INTEGRAL MONTE CARLO SIMULATIONS; PATH-INTEGRAL MOLECULAR DYNAMICS; QUANTUM SIMULATIONS;

ELECTRONIC STRUCTURE; HELIUM; MOLECULES; MONTE CARLO METHODS; QUANTUM CHEMISTRY; QUANTUM THEORY; SOLVATION; SUPERFLUID HELIUM;

SUPERFLUID HELIUM; HELIUM;

EID: 84893811485     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.12.011     Document Type: Article

References (153)

1. S. Goyal, D.L. Schutt, and G. Scoles Phys. Rev. Lett. 69 1992 933 936
2. J.P. Toennies, and A.F. Vilesov Annu. Rev. Phys. Chem. 49 1998 1 41
3. G. Scoles, and K.K. Lehmann Science 287 2000 2429 2430
4. J.P. Toennies, A.F. Vilesov, and K.B. Whaley Phys. Today 54 2001 31 37
5. C. Callegari, K.K. Lehmann, R. Schmied, and G. Scoles J. Chem. Phys. 115 2001 10090 10110
6. G.N. Makarov Phys.-Usp. 47 2004 217 247
7. J.P. Toennies, and A.F. Vilesov Angew. Chem. Int. Ed. Eng. 43 2004 2622 2648
8. F. Stienkemeier, and K.K. Lehmann J. Phys. B: At. Mol. Opt. Phys. 39 2006 R127 R166
9. M.Y. Choi, G.E. Douberly, T.M. Falconer, W.K. Lewis, C.M. Lindsay, J.M. Merritt, P.L. Stiles, and R.E. Miller Int. Rev. Phys. Chem. 25 2006 15 75
10. K. Szalewicz Int. Rev. Phys. Chem. 27 2008 273 316
11. P. Sindzingre, M.L. Klein, and D.M. Ceperley Phys. Rev. Lett. 63 1989 1601 1604
12. S. Grebenev, J.P. Toennies, and A.F. Vilesov Science 279 1998 2083 2086
13. K.B. Whaley Int. Rev. Phys. Chem. 13 1994 41 84
14. D.M. Ceperley Rev. Modern Phys. 67 1995 279 355
15. Y. Kwon, P. Huang, M.V. Patel, D. Blume, and K.B. Whaley J. Chem. Phys. 113 2000 6469 6501
16. J. Grotendorst, D. Marx, and A. Muramatsu Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms 2002 John von Neumann Institute for Computing Forschungszentrum Jülich
17. M. Barranco, R. Guardiola, S. Hernández, R. Mayol, J. Navarro, and M. Pi J. Low Temp. Phys. 142 2006 1 81
18. R.N. Barnett, and K.B. Whaley J. Chem. Phys. 96 1992 2953 2965
19. R.N. Barnett, and K.B. Whaley J. Chem. Phys. 99 1993 9730 9744
20. R.N. Barnett, and K.B. Whaley Z. Phys. D 31 1994 75 84
21. M.A. McMahon, and K.B. Whaley J. Chem. Phys. 103 1995 2561 2571
22. D. Bressanini, M. Zavaglia, M. Mella, and G. Morosi J. Chem. Phys. 112 2000 717 722
23. A. Nakayama, and K. Yamashita J. Chem. Phys. 112 2000 10966 10975
24. D.E. Galli, M. Buzzacchi, and L. Reatto J. Chem. Phys. 115 2001 10239 10247
25. A. Nakayama, and K. Yamashita J. Chem. Phys. 114 2001 780 791
26. M. Mella, M.C. Colombo, and G. Morosi J. Chem. Phys. 117 2002 9695 9702
27. T. Takayanagi, and M. Shiga Phys. Chem. Chem. Phys. 6 2004 3241 3247
28. C. DiPaola, and F.A. Gianturco Eur. Phys. J. D 35 2005 513 520
29. Q. Wang, and M.H. Alexander J. Chem. Phys. 123 2005 134319
30. E. Coccia, E. Bodo, F. Marinetti, F.A. Gianturco, E. Yildrim, M. Yurtsever, and E. Yurtsever J. Chem. Phys. 126 2007 124319
31. E. Coccia, E. Bodo, and F.A. Gianturco Europhys. Lett. 82 2008 23001
32. E. Coccia, F. Marinetti, E. Bodo, and F.A. Gianturco Chem. Phys. Chem. 9 2008 1323 1330
33. M. Leino, A. Viel, and R.E. Zillich J. Chem. Phys. 129 2008 184308
34. E. Coccia, and F.A. Gianturco J. Phys. Chem. A 114 2010 3221 3228
35. P. Slavíček, and M. Lewerenz Phys. Chem. Chem. Phys. 12 2010 1152 1161
36. F. Cargnoni, and M. Mella J. Phys. Chem. A 115 2011 7141 7152
37. D.E. Galli, D.M. Ceperley, and L. Reatto J. Phys. Chem. A 115 2011 7300 7309
38. M. Leino, A. Viel, and R.E. Zillich J. Chem. Phys. 134 2011 024316
39. J. Navarro, D. Mateo, M. Barranco, and A. Sarsa J. Chem. Phys. 136 2012 054301
40. Y. Kwon, D.M. Ceperley, and K.B. Whaley J. Chem. Phys. 104 1996 2341 2348
41. Y. Kwon, and K. Birgitta Whaley Phys. Rev. Lett. 83 1999 4108 4111
42. Y. Kwon, and K.B. Whaley J. Chem. Phys. 114 2001 3163 3169
43. F. Paesani, F.A. Gianturco, and K.B. Whaley J. Chem. Phys. 115 2001 10225 10238
44. P. Huang, and K.B. Whaley J. Chem. Phys. 117 2002 11244 11264
45. E.W. Draeger, and D.M. Ceperley Phys. Rev. Lett. 90 2003 065301
46. Y. Kwon, and K.B. Whaley J. Chem. Phys. 119 2003 1986 1995
47. S. Moroni, A. Sarsa, S. Fantoni, K.E. Schmidt, and S. Baroni Phys. Rev. Lett. 90 2003 143401
48. F. Paesani, A. Viel, F.A. Gianturco, and K.B. Whaley Phys. Rev. Lett. 90 2003 073401
49. M.V. Patel, A. Viel, F. Paesani, P. Huang, and K.B. Whaley J. Chem. Phys. 118 2003 5011 5027
50. F. Paesani, and K.B. Whaley J. Chem. Phys. 121 2004 5293 5311
51. J. Tang, A.R.W. McKellar, F. Mezzacapo, and S. Moroni Phys. Rev. Lett. 92 2004 145503
52. H.D. Whitley, P. Huang, Y. Kwon, and K.B. Whaley J. Chem. Phys. 123 2005 054307
53. F. Paesani, Y. Kwon, and K. B. Whaley Phys. Rev. Lett. 94 2005 153401
54. Y. Kwon, and K.B. Whaley J. Phys. Chem. Solids 66 2005 1516 1519
55. C. DiPaola, E. Bodo, and F.A. Gianturco Eur. Phys. J. D 40 2006 377 385
56. A.A. Mikosz, J.A. Ramilowski, and D. Farrelly J. Chem. Phys. 125 2006 014312
57. W. Topic, W. Jäger, N. Blinov, P.N. Roy, M. Botti, and S. Moroni J. Chem. Phys. 125 2006 144310
58. S. Miura J. Chem. Phys. 126 2007 114309
59. T. Škrbić, S. Moroni, and S. Baroni J. Phys. Chem. A 111 2007 7640 7645
60. A. Viel, K.B. Whaley, and R.J. Wheatley J. Chem. Phys. 127 2007 194303
61. R.E. Zillich, and K.B. Whaley J. Phys. Chem. A 111 2007 7489 7498
62. E. Coccia, F. Marinetti, E. Bodo, and F.A. Gianturco J. Chem. Phys. 128 2008 134511
63. Z. Li, L. Wang, H. Ran, D. Xie, N. Blinov, P.-N. Roy, and H. Guo J. Chem. Phys. 128 2008 224513
64. S. Bovino, E. Coccia, E. Bodo, D. Lopez-Durán, and F.A. Gianturco J. Chem. Phys. 130 2009 224903
65. E. Coccia, E. Bodo, and F.A. Gianturco J. Chem. Phys. 130 2009 094906
66. N.D. Markovskiy, and C.H. Mak J. Phys. Chem. A 113 2009 9165 9173
67. H.D. Whitley, J.L. DuBois, and K.B. Whaley J. Chem. Phys. 131 2009 124514
68. F. Marinetti, E. Yurtsever, and F.A. Gianturco J. Phys. Chem. A 114 2010 9725 9732
69. G. Guillon, A. Zanchet, M. Leino, A. Viel, and R.E. Zillich J. Phys. Chem. A 115 2011 6918 6926
70. R. Pérez de Tudela, D. López-Durán, T. González-Lezana, G. Delgado-Barrio, P. Villarreal, F.A. Gianturco, and E. Yurtsever J. Phys. Chem. A 115 2011 6892 6902
71. A.G. Suárez, J.A. Ramilowski, R.M. Benito, and D. Farrelly Chem. Phys. Lett. 502 2011 14 22
72. L. Wang, D. Xie, H. Guo, H. Li, R. J.L. Roy, and P.-N. Roy J. Mol. Spectrosc. 267 2011 136 143
73. H.D. Whitley, J.L. DuBois, and K.B. Whaley J. Phys. Chem. A 115 2011 7220 7233
74. D. López-Durán, R. Rodríguez-Cantano, T. González-Lezana, G. Delgado-Barrio, P. Villarreal, E. Yurtsever, and F.A. Gianturco J. Phys.: Condens. Matter 24 2012 104014
75. F. Marinetti, and F. Gianturco Chem. Phys. 399 2012 205 212
76. J.A. Ramilowski, and D. Farrelly Phys. Chem. Chem. Phys. 14 2012 8123 8136
77. R. Rodríguez-Cantano, D. López-Durán, R. Pérez de Tudela, T. González-Lezana, G. Delgado-Barrio, P. Villarreal, and F.A. Gianturco Comput. Theor. Chem. 990 2012 106 111
78. H. Shin, and Y. Kwon J. Korean Phys. Soc. 60 2012 14 18
79. A. Sarsa, Z. Bačić, J.W. Moskowitz, and K.E. Schmidt Phys. Rev. Lett. 88 2002 123401
80. H. Jiang, A. Sarsa, G. Murdachaew, K. Szalewicz, and Z. Bačić J. Chem. Phys. 123 2005 224313
81. A. Gutberlet, G. Schwaab, O. Birer, M. Masia, A. Kaczmarek, H. Forbert, M. Havenith, and D. Marx Science 324 2009 1545 1548
82. T.S. Zwier Science 324 2009 1522 1523
83. V.A. Benderskii, D.E. Makarov, and C.A. Wight Chemical Dynamics at Low Temperatures 1994 John Wiley & Sons New York
84. H. Forbert, M. Masia, A. Kaczmarek-Kedziera, N.N. Nair, and D. Marx J. Am. Chem. Soc. 133 2011 4062 4072
85. D.W. Boo, and Y.T. Lee J. Chem. Phys. 103 1995 520 530
86. D.W. Boo, Z.F. Liu, A.G. Suits, J.S. Tse, and Y.T. Lee Science 269 1995 57 59
87. D. Marx, and M. Parrinello Nature 375 1995 216 218
88. D. Marx, and A. Savin Angew. Chem. Int. Ed. Engl. 36 1997 2077 2080
89. A. Witt, S.D. Ivanov, and D. Marx Phys. Rev. Lett. 110 2013 083003
90. O. Asvany, P. Kumar P, B. Redlich, I. Hegemann, S. Schlemmer, and D. Marx Science 309 2005 1219 1222
91. S.D. Ivanov, O. Asvany, A. Witt, E. Hugo, G. Mathias, B. Redlich, D. Marx, and S. Schlemmer Nature Chem. 2 2010 298 302
92. M. Baer, D. Marx, and G. Mathias Angew. Chem. Int. Ed. Eng. 49 2010 7346 7349
93. M. Baer, D. Marx, and G. Mathias Chem. Phys. Chem. 12 2011 1906 1915
94. D. Marx, and M. Parrinello Z. Phys. B 95 1994 143 144 Rapid Note
95. D. Marx, and M. Parrinello J. Chem. Phys. 104 1996 4077 4082
96. M.E. Tuckerman, D. Marx, M.L. Klein, and M. Parrinello J. Chem. Phys. 104 1996 5579 5588
97. D. Marx M. Ferrario, G. Ciccotti, K. Binder, Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Lect. Notes Phys. 2006 Springer 507 539
98. D. Marx, and J. Hutter Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods 2009 Cambridge University Press Cambridge
99. D.A. Boese, H. Forbert, M. Masia, A. Tekin, D. Marx, and G. Jansen Phys. Chem. Chem. Phys. 13 2011 14550 14564
100. D.M. Ceperley, and E.L. Pollock Phys. Rev. Lett. 56 1986 351 354
101. E.L. Pollock, and D.M. Ceperley Phys. Rev. B 36 1987 8343 8352
102. L.J. LaBerge, and J.C. Tully Chem. Phys. 260 2000 183 191
103. CP2K Developers Team, CP2K - a freely available program to perform atomistic simulations of solid state, liquid, molecular, and biological systems, 2012. http://www.cp2k.org.
104. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter Comput. Phys. Commun. 167 2005 103 128
105. R.P. Feynman, and A.R. Hibbs Quantum Mechanics and Path Integrals 1965 McGraw-Hill New York
106. R.P. Feynman Statistical Mechanics 1972 Addison-Wesley Redwood City
107. H. Kleinert Path Integrals in Quantum Mechanics, Statistics, Polymer Physics and Financial Markets 2004 World Scientific
108. D. Chandler, and P.G. Wolynes J. Chem. Phys. 74 1981 4078 4095
109. M.E. Tuckerman, and A. Hughes B.J. Berne, G. Ciccotti, D.F. Coker, Classical and Quantum Dynamics in Condensed Phase Simulations 1998 World Scientific Singapore 311 357
110. M. Tuckerman, J. Grotendorst, D. Marx, and A. Muramatsu (Eds.), Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, John von Neumann Institute for Computing, Forschungszentrum Jülich, pp. 269-298.
111. R.W. Hall, and B.J. Berne J. Chem. Phys. 81 1984 3641 3643
112. G.J. Martyna, M.L. Klein, and M. Tuckerman J. Chem. Phys. 97 1992 2635 2643
113. S. Nosé Mol. Phys. 52 1984 255 268
114. W.G. Hoover Phys. Rev. A 31 1985 1695 1697
115. G.J. Martyna, M.E. Tuckerman, D.J. Tobias, and M.L. Klein Mol. Phys. 87 1996 1117 1157
116. H. Yoshida Phys. Lett. A 150 1990 262 268
117. M. Suzuki J. Math. Phys. 32 1991 400 407
118. G. Lippert, J. Hutter, and M. Parrinello Theor. Chem. Acc. 103 1999 124 140
119. M. Krack, and M. Parrinello Phys. Chem. Chem. Phys. 2 2000 2105 2112
120. G.J. Martyna, and M.E. Tuckerman J. Chem. Phys. 110 1999 2810 2821
121. R.A. Aziz, V.P.S. Nain, J.S. Carley, W.L. Taylor, and G.T. McConville J. Chem. Phys. 70 1979 4330 4342
122. R.G. Storer J. Math. Phys. 9 1968 964 970
123. A.D. Klemm, and R.G. Storer Aust. J. Phys. 26 1973 43 60
124. E.L. Pollock, and D.M. Ceperley Phys. Rev. B 30 1984 2555 2568
125. M.H. Kalos, and P.A. Whitlock Monte Carlo Methods, Volume I: Basics 1986 John Wiley & Sons
126. P. Lévy Compos. Math. 7 1939 283 339
127. M. Ceriotti, G. Bussi, and M. Parrinello Phys. Rev. Lett. 102 2009 020601
128. M. Ceriotti, G. Bussi, and M. Parrinello Phys. Rev. Lett. 103 2009 030603
129. H. Flyvbjerg, and H.G. Petersen J. Chem. Phys. 91 1989 461 466
130. W. Janke, J. Grotendorst, D. Marx, and A. Muramatsu (Eds.), Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, John von Neumann Institute for Computing, Forschungszentrum Jülich, pp. 423-445.
131. E.L. Pollock, and K.J. Runge Phys. Rev. B 46 1992 3535 3539
132. A.D. Becke Phys. Rev. A 38 1988 3098 3100
133. C. Lee, W. Yang, and R. G. Parr Phys. Rev. B 37 1988 785 789
134. M. Krack, and M. Parrinello J. Grotendorst, High Performance Computing in Chemistry 2004 John von Neumann Institute for Computing Forschungszentrum Jülich 29 51
135. S. Goedecker, M. Teter, and J. Hutter Phys. Rev. B 54 1996 1703 1710
136. C. Hartwigsen, S. Goedecker, and J. Hutter Phys. Rev. B 58 1998 3641 3662
137. M. Krack Theor. Chem. Acc. 114 2005 145 152
138. Ł. Walewski, H. Forbert, and D. Marx Mol. Phys. 111 2013 2555 2569
139. T.H. Dunning J. Chem. Phys. 90 1989 1007 1023
140. D.E. Woon, and T.H. Dunning J. Chem. Phys. 98 1993 1358 1371
141. Ł. Walewski, H. Forbert, and D. Marx Chem. Phys. Chem. 14 2013 817 826
142. A. Bondi J. Phys. Chem. 68 1964 441 451
143. G.F. Reiter, J. Mayers, and J. Noreland Phys. Rev. B 65 2002 104305
144. C. Andreani, D. Colognesi, J. Mayers, G.F. Reiter, and R. Senesi Adv. Phys. 54 2005 377 469
145. S.O. Diallo, J.V. Pearce, R.T. Azuah, and H.R. Glyde Phys. Rev. Lett. 93 2004 075301
146. G.F. Reiter, J. Mayers, and P. Platzman Phys. Rev. Lett. 89 2002 135505
147. Y. Feng, C. Ancona-Torres, T.F. Rosenbaum, G.F. Reiter, D.L. Price, and E. Courtens Phys. Rev. Lett. 97 2006 145501
148. R. Reiter, C. Burnham, D. Homouz, P.M. Platzman, J.M.T. Abdul-Redah, A.P. Moravsky, J.C. Li, C.-K. Loong, and A.I. Kolesnikov Phys. Rev. Lett. 97 2006 247801
149. R. Senesi, A. Pietropaolo, A. Bocedi, S.E. Pagnotta, and F. Bruni Phys. Rev. Lett. 98 2007 138102
150. A. Pietropaolo, R. Senesi, C. Andreani, A. Botti, M.A. Ricci, and F. Bruni Phys. Rev. Lett. 100 2008 127802
151. A.K. Soper Phys. Rev. Lett. 103 2009 069801
152. G.F. Reiter, R. Senesi, and J. Mayers Phys. Rev. Lett. 105 2010 148101
153. A. Giuliani, F. Bruni, M.A. Ricci, and M.A. Adams Phys. Rev. Lett. 106 2011 255502