Path integral simulations of rotors: Theory and applications

Journal of Physics Condensed Matter

Volumn 11, Issue 11, 1999, Pages

  Marx, Dominik ^a   Müser, Martin H ^b,c  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b JOHNS HOPKINS UNIVERSITY   (United States)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000533027     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/11/11/003     Document Type: Review

References (168)

1. Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Clarendon)
2. Allen M P 1988 CCP5 (Information quarterly for computer simulation of condensed phases) 29 26
3. Barker J A 1979 J. Chem. Phys. 70 2914
4. Bellman R 1961 A Brief Introduction to Theta Functions (New York: Holt, Rinehart and Winston)
5. Benoit M, Marx D and Parrinello M 1998 Nature 392 258
6. Berne B J and Thirumalai D 1986 Annu. Rev. Phys. Chem. 37 401
7. Binder K 1981 Z Phys. B 43 119
8. Binder K (ed) 1986 Monte Carlo Methods in Statistical Physics (Berlin: Springer)
9. Binder K and Heermann D W 1988 Monte Carlo Simulation in Statistical Physics (Berlin: Springer)
10. Binder K and Ciccotti G (ed) 1996 Monte Carlo and Molecular Dynamics of Condensed Matter Systems (Bologna: Società Italiana di Fisica and Editrice Compositori)
11. Brodyanskii A P, Sumarokov V V, Freiman Yu A and Jezowski A 1993 Low Temp. Phys. 19 368
12. Buch V and Devlin J P 1993 J. Chem. Phys. 98 4195
13. Buch V, Silva S C and Devlin J P 1993 J. Chem. Phys. 99 2265
14. Buch V 1994 J. Chem. Phys. 100 7610
15. Burton W K and De Borde A H 1955 Nuovo Cimmento 2 197
16. Cahill J E and Leroi G E 1969 J. Chem. Phys. 51 97
17. Cao J and Berne B J 1992 J. Chem. Phys. 97 2382
18. Cao J 1994 Phys. Rev. E 49 882
19. Ceperley D and Alder B 1986 Science 231 555
20. Ceperley D M 1991 J. Stat. Phys. 63 1237
21. Ceperley D M 1995 Rev. Mod. Phys. 67 279 For errata and udpates see: http://www.ncsa.uiuc.edu/Apps/CMP/papers/cep95a/cep95a.html.
22. Ceperley D M 1996 Monte Carlo and Molecular Dynamics of Condensed Matter Systems ed K Binder and G Ciccotti (Bologna: Società Italiana di Fisica and Editrice Compositori)
23. Chakravarty Ch 1995 Phys. Rev. Lett. 75 1727
24. Chakravarty Ch 1996 J. Chem. Phys. 104 7223
25. Chakravarty Ch 1997 Int. Rev. Phys. Chem. 16 421
26. Chandler D and Wolynes P G 1981 J. Chem. Phys. 74 4078
27. Chandler D 1991 Liquids, Freezing and Glass Transition ed J P Hansen, D Levesque and J Zinn-Justin (Amsterdam: North-Holland)
28. Choi H-Y and Mele E J 1989 Phys. Rev. B 40 3439
29. Choi H-Y, Harris A B and Mele E J 1989 Phys. Rev. B 40 3766
30. Cuccoli A, Macchi A, Pedrolli G, Tognetti V and Vaia R 1995 Phys. Rev. B 51 12 369
31. Cui T, Cheng E, Alder B J and Whaley K B 1997 Phys. Rev. B 55 12 253
32. Del Buono G S, Rossky P J and Schnitker J 1991 J. Chem. Phys. 95 3728
33. De Raedt H and De Raedt B 1983 Phys. Rev. A 28 3575
34. De Raedt H and Frick M 1993 Phys. Rep. 231 107
35. Doll J D and Gubernatis J E (ed) 1990 Quantum Simulations of Condensed Matter Phenomena (Singapore: World Scientific)
36. Edwards S F and Gulyaev Y V 1964 Proc. R. Soc. A 279 229
37. Ermakova E, Solca J, Huber H and Marx D 1995 Chem. Phys. Lett. 246 204
38. Fernandes P A, Carvalho A P and Ramalho J P P 1995 J. Chem. Phys. 103 5720
39. Feynman R P and Hibbs A R 1965 Quantum Mechanics and Path Integrals (New York: McGraw-Hill)
40. Feynman R P 1972 Statistical Mechanics: A Set of Lectures (Redwood City, CA: Addison-Wesley)
41. Fosdick L D 1962 J. Math. Phys. 3 1251
42. Fosdick L D and Jordan H F 1966 Phys. Rev. 143 58
43. Freiman Yu A, Sumarokov V V, Brodyanskii A P and Jezowski A 1991 J. Phys.: Condens. Matter 3 3855
44. Freiman Yu A, Tretyak S and Jezowski A 1998 J. Low Temp. Phys. 110 147
45. Freiman Yu A, Tretyak S and Jezowski A 1998 J. Low Temp. Phys. 111 475
46. Freiman Yu A, Tretyak, S M, Jezowski A and Hemley R J 1998 Low Temp. Phys. 24 518
47. Friedmann J 1962 Adv. Chem. Phys. 4 225 (see [48] for generalizations)
48. Friedmann J 1963 Physica 30 921
49. Fye R M 1986 Phys. Rev. B 33 6271
50. Fye R M 1986 J. Stat. Phys. 43 827
51. Fye R M and Scalettar R T 1987 Phys. Rev. B 36 3833
52. Gillan M J 1990 Computer Modelling of Fluids Polymers and Solids ed C R A Catlow, S C Parker and M P Allen (Dordrecht: Kluwer)
53. Goodings D A and Henkelman M 1971 Can. J. Phys. 49 2898
54. Harris A B, Mountsen O G and Berlinsky A J 1984 Can. J. Phys. 62 915
55. Hama J and Miyagi H 1973 Prog. Theor. Phys. 50 1142
56. Helbing W, Nielaba P and Binder K 1991 Phys. Rev. B 44 4200
57. Herman M F, Bruskin E J and Berne B J 1982 J. Chem. Phys. 76 5150
58. Herzberg G 1945 Infrared and Raman Spectra of Polyatomic Molecules (Molecular Spectra and Molecular Structure II) (New York: Van Nostrand Reinhold)
59. Hetenyi B, Müser M H, Ankerhold J and Berne B J 1999 in preparation
60. Ilisca E 1991 Mod. Phys. Lett. B 5 1191
61. Inaba A, Shirakami T and Chihara H 1988 Chem. Phys. Lett. 146 63
62. Inui T, Tanabe Y and Onodera Y 1996 Group Theory and Its Applications in Physics (Berlin: Springer)
63. Jacobs L, José J V and Novotny M A 1984 Phys. Rev. Lett. 53 2177
64. Jacobs L, José J V, Novotny M A and Goldman A M 1987 Europhys. Lett. 3 1295
65. Jacobs L, José J V, Novotny M A and Goldman A M 1988 Phys. Rev. B 38 4562
66. James H M and Keenan T A 1959 J. Chem. Phys. 31 12
67. Janke W and Kleinert H 1979 Nuovo Cimento Lett. 25 297
68. Janke W and Sauer T 1996 Chem. Phys. Lett. 263 488
69. Jordan H F and Fosdick 1968 Phys. Rev. 171 128
70. José J V, Kadanoff L P, Kirkpatrick S and Nelson D R 1977 Phys. Rev. B 16 1217
71. José J V, Kadanoff L P, Kirkpatrick S and Nelson D R 1978 Phys. Rev. B 17 1477 (erratum)
72. José J V 1984 Phys. Rev. B 29 2836
73. Kaxiras E and Guo Z 1994 Phys. Rev. B 49 11 822
74. Kilpatrick J E, Fukuda Y and Larsen S Y 1965 J. Chem. Phys. 43 430
75. Kirkwood J G 1933 Phys. Rev. 44 31
76. Kleinert H 1990 Path Integrals in Quantum Mechanics, Statistics and Polymer Physics (Singapore: World Scientific)
77. Krauth W 1996 Phys. Rev. Lett. 77 3695
78. Kuharski R A and Rossky P J 1984 Chem. Phys. Lett. 103 357
79. Kuharski R A and Rossky P J 1985 J. Chem. Phys. 82 5164
80. Li X-P and Broughton J Q 1987 J. Chem. Phys. 86 5094
81. Loh E Y Jr, Gubernatis J E, Scalettar R T, White S R, Scalapino D J and Sugar R L 1990 Phys. Rev. B 41 9301
82. Lynden-Bell R M and Michel K H 1994 Rev. Mod. Phys. 66 721
83. Magro W R, Ceperley D M, Pierleoni C and Bernu B 1996 Phys. Rev. Lett. 76 1240
84. Maki K, Kataoka Y and Yamamoto T 1979 J. Chem. Phys. 70 655
85. Mandell M J 1974 J. Chem. Phys. 60 1432
86. Mao H-k and Hemley R J 1994 Rev. Mod. Phys. 66 671
87. Martoňák R, Marx D and Nielaba P 1997 Phys. Rev. E 55 2184
88. Marx D and Nielaba P 1992 Phys. Rev. A 45 8968
89. Marx D, Opitz O, Nielaba P and Binder K 1993 Phys. Rev. Lett. 70 2908
90. Marx D, Sengupta S and Nielaba P 1993 J. Chem. Phys. 99 6031
91. Marx D, Sengupta S, Nielaba P and Binder K 1994 Phys. Rev. Lett. 72 262
92. Marx D, Sengupta S, Nielaba P and Binder K 1994 Surf. Sci. 321 195
93. Marx D, Sengupta S and Nielaba P 1994 Ber. Bunsenges. Phys. Chem. 98 525
94. Marx D, Sengupta S, Opitz O, Nielaba P and Binder K 1994 Mol. Phys. 83 31
95. Marx D 1994 Mol. Simul. 12 33
96. Marx D and Parrinello M 1994 Z. Phys. B 95 143 (Rapid Note)
97. Marx D and Parrinello M 1995 Nature 375 216
98. Marx D and Nielaba P 1995 J. Chem. Phys. 102 4538
99. Marx D and Wiechert H 1996 Adv. Chem. Phys. 95 213
100. Marx D and Parrinello M 1996 J. Chem. Phys. 104 4077
101. Mazin I I, Hemley R J, Goncharov A F, Hanfland M and Mao H-k 1997 Phys. Rev. Lett. 78 1066
102. McDowell R S 1990 J. Chem. Phys. 93 2801
103. McQuarrie D A 1976 Statistical Mechanics (New York: Harper and Row)
104. Miller W H 1971 J. Chem. Phys. 55 3146
105. Morita T 1973 J. Phys. Soc. Japan 35 980
106. Moshary F, Chen N H and Silvera I F 1993 Phys. Rev. Lett. 71 3814
107. Mouritsen O G and Berlinsky A J 1982 Phys. Rev. Lett. 48 181
108. Müser M H, Helbing W, Nielaba P and Binder K 1994 Phys. Rev. E 49 3956
109. Müser M H, Nielaba P and Binder K 1995 Phys. Rev. B 51 2723
110. Müser M H 1996 Mol. Simul. 17 131
111. Müser M H and Berne B J 1996 Phys. Rev. Lett. 77 2638
112. Müser M H and Berne B J 1997 J. Chem. Phys. 107 57
113. Müser M H and Ankerhold J 1998 Europhys. Lett. 44 216
114. Neumann M and Zoppi M 1989 Phys. Rev. A 40 4572
115. Nicol E J C, Kallin C and Berlinsky A J 1988 Phys. Rev. B 38 556
116. Nielaba P and Binder K 1990 Europhys. Lett. 13 327
117. Opitz O, Marx D, Sengupta S, Nielaba P and Binder K 1993 Surf. Sci. Lett. 297 L122
118. O'Shea S F and Klein M L 1979 Chem. Phys. Lett. 66 381
119. O'Shea S F and Klein M L 1982 Phys. Rev. B 25 5882
120. Parrinello M and Rahman A 1984 J. Chem. Phys. 80 860
121. Pauling L 1930 Phys. Rev. 36 430
122. Peak D and Inomata A 1969 J. Math. Phys. 10 1422
123. Pierleoni C, Ceperley D M, Bernu B and Magro W R 1994 Phys. Rev. Lett. 73 2145
124. Pollock E L and Ceperley D M 1984 Phys. Rev. B 30 2555
125. Pollock E L and Runge K J 1994 Physica B 197 180
126. Presber M, Löding D, Martoňák R and Nielaba P 1998 Phys. Rev. B 58 11 937
127. Press W 1972 J. Chem. Phys. 56 2597
128. Press W and Kollmar A 1975 Solid State Commun. 17 405
129. Press W 1981 Single-Particle Rotations in Molecular Crystals (Berlin: Springer)
130. Rau A R P 1992 Rev. Mod. Phys. 64 623
131. Reger J D and Young A P 1988 Phys. Rev. B 37 5978
132. Reger J D, Riera J A and Young A P 1989 J. Phys.: Condens. Matter 1 1855
133. Reger J D 1991 J. Physique II 1 259
134. Runge K J, Surh M P, Mailhiot C and Pollock E L 1992 Phys. Rev. Lett. 69 3527
135. Runge K J, Surh M P, Mailhiot C and Pollock E L 1993 Phys. Rev. Lett. 70 2974 (addendum)
136. Savit R 1980 Rev. Mod. Phys. 52 453
137. Schmidt K E and Ceperley D M 1992 The Monte Carlo Method in Condensed Matter Physics ed K Binder (Berlin: Springer)
138. Schulman L 1968 Phys. Rev. 176 1558
139. Schulman L S 1981 Techniques and Applications of Path Integrations (New York: Wiley)
140. Sesé L M 1993 Mol. Phys. 78 1167
141. Silvera I F 1980 Rev. Mod. Phys. 52 393
142. Soper A K 1997 J. Phys.: Condens. Matter 9 2717
143. Sorella S, Baroni S, Car R and Parrinello M 1989 Europhys. Lett. 8 663
144. Sprik M, Klein M L and Chandler D 1985 Phys. Rev. B 31 4234
145. Stern T E 1931 Proc. R. Soc. A 130 551
146. Stratt R M 1979 J. Chem. Phys. 70 3630
147. Stratt R M 1980 J. Chem. Phys. 72 1685
148. Stratt R M 1985 Phys. Rev. Lett. 55 1443
149. Stratt R M 1986 J. Chem. Phys. 84 2315
150. Surh M P, Runge K J, Barbee T W III, Pollock E L and Mailhiot C 1997 Phys. Rev. B 55 11 330
151. Suzuki M 1976 Prog. Theor. Phys. 56 1454
152. Suzuki M 1976 Commun. Math. Phys. 51 183
153. Suzuki M, Miyashita S and Kuroda A 1977 Prog. Theor. Phys. 58 1377
154. Suzuki M 1986 J. Stat. Phys. 43 883
155. Suzuki M 1987 Quantum Monte Carlo Methods in Equilibrium and Nonequilibrium Systems ed M Suzuki (Berlin: Springer)
156. Takahashi M and Imada M 1984 J. Phys. Soc. Japan 53 3765
157. Thirumalai D, Hall R W and Berne B J 1984 J. Chem. Phys. 81 2523
158. Tinkham M 1972 Group Theory and Quantum Mechanics (New York: McGraw-Hill)
159. Trotter H F 1959 Proc. Am. Math. Soc. 10 545
160. Tuckerman M E, Berne B J, Martyna G J and Klein M L 1993 J. Chem. Phys. 99 2796
161. Tuckerman M E, Marx D, Klein M L and Parrinello M 1996 J. Chem. Phys. 104 5579
162. Tuckerman M E and Hughes A 1998 Classical and Quantum Dynamics in Condensed Phase Simulations ed Berne B J, Ciccotti G and Coker D F (Singapore: World Scientific)
163. Villain J 1975 J. Physique 36 581
164. Wiechert H and Arlt St-A 1993 Phys. Rev. Lett. 71 2090
165. Wigner E 1932 Phys. Rev. 40 749
166. Wilson Jr E B, Decius J C and Cross P C 1980 Molecular Vibrations - The Theory of Infrared and Raman Vibrational Spectra (New York: Dover)
167. Yamamoto T, Kataoka Y and Okada K 1977 J. Chem. Phys. 66 2701
168. Zare R N 1988 Angular Momentum (New York: Wiley)