-
3
-
-
36449001935
-
-
this is referred to as "Paper I."
-
J. Cao and G. A. Voth, J. Chem. Phys. 100, 5093 (1994); this is referred to as "Paper I."
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5093
-
-
Cao, J.1
Voth, G.A.2
-
4
-
-
36449006832
-
-
this is referred to as "Paper II."
-
J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994); this is referred to as "Paper II."
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5106
-
-
Cao, J.1
Voth, G.A.2
-
5
-
-
36449001194
-
-
this is referred to as "Paper III."
-
J. Cao and G. A. Voth, J. Chem. Phys. 101, 6157 (1994); this is referred to as "Paper III."
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 6157
-
-
Cao, J.1
Voth, G.A.2
-
6
-
-
36448999242
-
-
this is referred to as "Paper IV."
-
J. Cao and G. A. Voth, J. Chem. Phys. 101, 6168 (1994); this is referred to as "Paper IV."
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 6168
-
-
Cao, J.1
Voth, G.A.2
-
7
-
-
36449000069
-
-
this is referred to as "Paper V."
-
J. Cao and G. A. Voth, J. Chem. Phys. 101, 6184 (1994); this is referred to as "Paper V."
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 6184
-
-
Cao, J.1
Voth, G.A.2
-
10
-
-
0004048494
-
-
World Scientific, Singapore, see Chaps. 5 and 17 for path-integral centroid-related material
-
H. Kleinert, Path Integrals in Quantum Mechanics, Statistics, and Polymer Physics, 2nd ed., World Scientific, Singapore, 1995; see Chaps. 5 and 17 for path-integral centroid-related material.
-
(1995)
Path Integrals in Quantum Mechanics, Statistics, and Polymer Physics, 2nd Ed.
-
-
Kleinert, H.1
-
18
-
-
0043141452
-
-
D. Levesque, J. Hansen, and J. Zinn-Justin, Eds., Elsevier, New York
-
D. Chandler, in Liquides, cristillisation et transition vitreuse les Houches, Session LI, D. Levesque, J. Hansen, and J. Zinn-Justin, Eds., Elsevier, New York, 1991.
-
(1991)
Liquides, Cristillisation et Transition Vitreuse Les Houches, Session LI
-
-
Chandler, D.1
-
28
-
-
0010481630
-
-
S. Liu, G. K. Horton, E. R. Cowley, A. R. McGurn, A. A. Maradudin, and R. F. Wallis, Phys. Rev. B 45, 9716 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 9716
-
-
Liu, S.1
Horton, G.K.2
Cowley, E.R.3
McGurn, A.R.4
Maradudin, A.A.5
Wallis, R.F.6
-
29
-
-
0001718835
-
-
A. Cuccoli, A. Macchi, M. Neumann, V. Tognetti, and R. Vaia, Phys. Rev. B 45, 2088 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 2088
-
-
Cuccoli, A.1
Macchi, A.2
Neumann, M.3
Tognetti, V.4
Vaia, R.5
-
30
-
-
0000667944
-
-
A. Cuccoli, A. Macchi, V. Tognetti, and R. Vaia, Phys. Rev. B 47, 14923 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 14923
-
-
Cuccoli, A.1
Macchi, A.2
Tognetti, V.3
Vaia, R.4
-
31
-
-
0001351740
-
-
A. Cuccoli, V. Tognetti, P. Verrucchi, and R. Vaia, Phys. Rev. B 46, 11601 (1992).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 11601
-
-
Cuccoli, A.1
Tognetti, V.2
Verrucchi, P.3
Vaia, R.4
-
32
-
-
0004390893
-
-
A. Cuccoli, V. Tognetti, P. Verrucchi, and R. Vaia, J. Appl. Phys. 75, 5814 (1994), and references cited therein.
-
(1994)
J. Appl. Phys.
, vol.75
, pp. 5814
-
-
Cuccoli, A.1
Tognetti, V.2
Verrucchi, P.3
Vaia, R.4
-
33
-
-
43949164548
-
-
A. R. Völkel, A. Cuccoli, M. Spicci, and V. Tognetti, Phys. Lett. A 182, 60 (1993), and references cited therein.
-
(1993)
Phys. Lett. A
, vol.182
, pp. 60
-
-
Völkel, A.R.1
Cuccoli, A.2
Spicci, M.3
Tognetti, V.4
-
35
-
-
0039802215
-
-
A. Cuccoli, V. Tognetti, A. A. Maradudin, A. R. McGurn, and R. Vaia, Phys. Rev. B 46, 8839 (1992).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 8839
-
-
Cuccoli, A.1
Tognetti, V.2
Maradudin, A.A.3
McGurn, A.R.4
Vaia, R.5
-
36
-
-
35949004832
-
-
A. Cuccoli, M. Spicci, V. Tognetti, and R. Vaia, Phys. Rev. B 45, 10127 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 10127
-
-
Cuccoli, A.1
Spicci, M.2
Tognetti, V.3
Vaia, R.4
-
37
-
-
0000502435
-
-
A. Cuccoli, M. Spicci, V. Tognetti, and R. Vaia, Phys. Rev. B 47, 7859 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 7859
-
-
Cuccoli, A.1
Spicci, M.2
Tognetti, V.3
Vaia, R.4
-
38
-
-
26144444675
-
-
A. Cuccoli, V. Tognetti, A. A. Maradudin, A. R. McGurn, and R. Vaia, Phys. Rev. B 48, 7015 (1993).
-
(1993)
Phys. Rev. B
, vol.48
, pp. 7015
-
-
Cuccoli, A.1
Tognetti, V.2
Maradudin, A.A.3
McGurn, A.R.4
Vaia, R.5
-
39
-
-
4243291532
-
-
A. Cuccoli, V. Tognetti, A. A. Maradudin, A. R. McGurn, and R. Vaia, Phys. Lett. A 196, 285 (1994).
-
(1994)
Phys. Lett. A
, vol.196
, pp. 285
-
-
Cuccoli, A.1
Tognetti, V.2
Maradudin, A.A.3
McGurn, A.R.4
Vaia, R.5
-
40
-
-
0000428238
-
-
A. Cuccoli, V. Tognetti, P. Verrucchi, and R. Vaia, Phys. Rev. A 45, 8418 (1992).
-
(1992)
Phys. Rev. A
, vol.45
, pp. 8418
-
-
Cuccoli, A.1
Tognetti, V.2
Verrucchi, P.3
Vaia, R.4
-
44
-
-
0001629435
-
-
For a review of path integral quantum transition state theory, see this paper
-
G. A. Voth, J. Phys. Chem. 97, 8365 (1993). For a review of path integral quantum transition state theory, see this paper.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 8365
-
-
Voth, G.A.1
-
49
-
-
0001053428
-
-
This paper is related to the path integral quantum transition state theory work of Refs. 42-44
-
M. J. Gillan, J. Phys. C 20, 3621 (1987). This paper is related to the path integral quantum transition state theory work of Refs. 42-44.
-
(1987)
J. Phys. C
, vol.20
, pp. 3621
-
-
Gillan, M.J.1
-
51
-
-
38149144644
-
-
H. Kleinert and H. Meyer, Phys. Lett. A 184, 319 (1994). This work is closely related to the diagrammatic formulation of the centroid density in Ref. 3. However, in the latter paper the locally optimized quadratic reference potential approximation was explicitly derived from the perspective of the diagrammatic analysis, thus enabling the introduction of the higher-order corrections without having to subtract the overcounted diagrams resulting from the quadratic optimization. Moreover, it was shown how the lines (i.e., the centroid-constrained imaginary time propagators) could be renormalized along with the vertices in a consistent fashion to improve substantially on the accuracy of the effective quadratic variational method.
-
(1994)
Phys. Lett. A
, vol.184
, pp. 319
-
-
Kleinert, H.1
Meyer, H.2
-
62
-
-
0004138120
-
-
Springer-Verlag, Berlin
-
R. Kubo, N. Toda, and N. Hashitsume, Statistical Physics II, Springer-Verlag, Berlin, 1985.
-
(1985)
Statistical Physics II
-
-
Kubo, R.1
Toda, N.2
Hashitsume, N.3
-
64
-
-
53349113677
-
-
in press
-
G. J. Martyna, J. Chem. Phys. (in press, 1996). In this paper, an effective set of molecular dynamics equations are specified that provide an alternative path-integral approach to the calculation of position and velocity time correlation functions. This approach is essentially based on the Wigner phase-space function. For general nonlinear systems, the appropriate MD mass in this approach is not the physical mass, but it must instead be a position-dependent effective mass.
-
(1996)
J. Chem. Phys.
-
-
Martyna, G.J.1
-
67
-
-
0000767347
-
-
J. D. Doll, J. Chem. Phys. 81, 3536 (1984). In Appendix A of this paper, it was speculated that the quantum-activated rate constant might be computed from classical dynamics on the Feynman-Hibbs effective potential energy surface.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3536
-
-
Doll, J.D.1
-
74
-
-
84947362301
-
-
D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990). This reference contains a review and discussion of the Car-Parrinello extended Lagrangian technique for first-principles molecular dynamics simulations.
-
(1990)
Mol. Phys.
, vol.70
, pp. 921
-
-
Remler, D.K.1
Madden, P.A.2
-
88
-
-
0001538813
-
-
J. J. Montgomery, Jr., D. Chandler, and B. J. Berne, J. Chem. Phys. 70, 4056 (1979).
-
(1979)
J. Chem. Phys.
, vol.70
, pp. 4056
-
-
Montgomery Jr., J.J.1
Chandler, D.2
Berne, B.J.3
-
92
-
-
53349104319
-
-
ACS Symposium Series 46, R. Christofferson, Ed., American Chemical Society, Washington, D.C.
-
C. H. Bennett, in Algorithms for Chemical Computation, ACS Symposium Series 46, R. Christofferson, Ed., American Chemical Society, Washington, D.C., 1977.
-
(1977)
Algorithms for Chemical Computation
-
-
Bennett, C.H.1
-
93
-
-
0003767850
-
-
M. Baer, Ed., CRC Press, Boca Raton, Fla.
-
J. T. Hynes, in The Theory of Chemical Reactions, M. Baer, Ed., CRC Press, Boca Raton, Fla., 1985.
-
(1985)
The Theory of Chemical Reactions
-
-
Hynes, J.T.1
-
94
-
-
0003860194
-
-
J. Brackbill and B. Cohen, Eds., Academic Press, New York
-
B. J. Berne, in Multiple Timescales, J. Brackbill and B. Cohen, Eds., Academic Press, New York, 1985.
-
(1985)
Multiple Timescales
-
-
Berne, B.J.1
-
103
-
-
36549097531
-
-
P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987). This author derived a connection between the imaginary-time-path-inlegral method and the golden rule limit of electron transfer dynamics. This formulation is basically equivalent to the result of centroid theory for the case of nonadiabatic electron transfer.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 6559
-
-
Wolynes, P.G.1
-
104
-
-
33751390827
-
-
J. N. Gehlen, D. Chandler, H. J. Kim, and J. T. Hynes, J. Phys. Chem. 96, 1748 (1992).
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 1748
-
-
Gehlen, J.N.1
Chandler, D.2
Kim, H.J.3
Hynes, J.T.4
-
109
-
-
21344493167
-
-
D. Laria, G. Ciccotti, M. Ferrario, and R. Kapral, Chem. Phys. 180, 181 (1994).
-
(1994)
Chem. Phys.
, vol.180
, pp. 181
-
-
Laria, D.1
Ciccotti, G.2
Ferrario, M.3
Kapral, R.4
-
110
-
-
0040193886
-
-
J.-K. Hwang, Z. T. Chu, Y. Yadav, and A. Warshel, J. Phys. Chem. 95, 8445 (1991).
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 8445
-
-
Hwang, J.-K.1
Chu, Z.T.2
Yadav, Y.3
Warshel, A.4
-
122
-
-
0003818190
-
-
B. Berne, Ed., Plenum, New York
-
J. P. Valleau and G. M. Torrie, in Statistical Mechanics, Part A, B. Berne, Ed., Plenum, New York, 1977.
-
(1977)
Statistical Mechanics, Part A
-
-
Valleau, J.P.1
Torrie, G.M.2
|