-
2
-
-
36749114316
-
Time-dependent self-consistent field approximation for intramolecular energy transfer: I. Formulation and application to dissociation of van der Waals molecules
-
Gerber R B, Buch V and Ratner M A 1982 Time-dependent self-consistent field approximation for intramolecular energy transfer: I. Formulation and application to dissociation of van der Waals molecules J. Chem. Phys. 77 302230
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3022-3030
-
-
Gerber, R.B.1
Buch, V.2
Ratner, M.A.3
-
3
-
-
85050645900
-
Self-consistent field methods for vibrational excitations in polyatomic systems
-
Gerber R B and Ratner M A 1988 Self-consistent field methods for vibrational excitations in polyatomic systems Advances in Chemical Physics 70 97132
-
(1988)
Advances in Chemical Physics
, vol.70
, pp. 97-132
-
-
Gerber, R.B.1
Ratner, M.A.2
-
4
-
-
0000563788
-
Quantum-classical molecular dynamics as an approximation to full quantum dynamics
-
Bornemann F A, Nettesheim P and Schtte C 1996 Quantum-classical molecular dynamics as an approximation to full quantum dynamics J. Chem. Phys. 105 107483 (Pubitemid 126575268)
-
(1996)
Journal of Chemical Physics
, vol.105
, Issue.3
, pp. 1074-1083
-
-
Bornemann, F.A.1
Nettesheim, P.2
Schutte, C.3
-
6
-
-
33746794050
-
Non-BornOppenheimer Liouvillevon Neumann dynamics: Evolution of a subsystem controlled by linear and population-driven decay of mixing with decoherent and coherent switching
-
Zhu C, Jasper A W and Truhlar D G 2005 Non-BornOppenheimer Liouvillevon Neumann dynamics: evolution of a subsystem controlled by linear and population-driven decay of mixing with decoherent and coherent switching J. Chem. Theor. Comput. 1 52740
-
(2005)
J. Chem. Theor. Comput.
, vol.1
, pp. 527-540
-
-
Zhu, C.1
Jasper, A.W.2
Truhlar, D.G.3
-
7
-
-
33846632986
-
Quantum mechanics as a classical theory
-
Heslot A 1985 Quantum mechanics as a classical theory Phys. Rev. D 31 13418
-
(1985)
Phys. Rev. D
, vol.31
, pp. 1341-1348
-
-
Heslot, A.1
-
8
-
-
33750350357
-
Detailed balance in Ehrenfest mixed quantum-classical dynamics
-
Parandekar P V and Tully J C 2006 Detailed balance in Ehrenfest mixed quantum-classical dynamics J. Chem. Theor. Comput. 2 22935
-
(2006)
J. Chem. Theor. Comput.
, vol.2
, pp. 229-235
-
-
Parandekar, P.V.1
Tully, J.C.2
-
9
-
-
33645697427
-
Fewest switches adiabatic surface hopping as applied to vibrational energy relaxation
-
Kb G 2006 Fewest switches adiabatic surface hopping as applied to vibrational energy relaxation J. Phys. Chem. A 110 3197215
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 3197-3215
-
-
Kb, G.1
-
10
-
-
29144464768
-
A modified Ehrenfest method that achieves Boltzmann quantum state populations
-
DOI 10.1016/j.cplett.2005.10.008, PII S0009261405015472
-
Bastida A, Cruz C, Ziga J, Requena A and Miguel B 2006 A modified Ehrenfest method that achieves Boltzmann quantum state populations Chem. Phys. Lett. 417 537 (Pubitemid 41817517)
-
(2006)
Chemical Physics Letters
, vol.417
, Issue.1-3
, pp. 53-57
-
-
Bastida, A.1
Cruz, C.2
Zuniga, J.3
Requena, A.4
Miguel, B.5
-
11
-
-
41349108189
-
Mean field Ehrenfest quantum/classical simulation of vibrational energy relaxation in a simple liquid
-
Kb G 2002 Mean field Ehrenfest quantum/classical simulation of vibrational energy relaxation in a simple liquid Phys. Rev. E 66 046117
-
(2002)
Phys. Rev. E.
, vol.66
-
-
Kb, G.1
-
12
-
-
0002507440
-
-
(Singapore: World Scientific)
-
Tully J C 1998 Nonadiabatic Dynamics (Singapore: World Scientific) pp 3472
-
(1998)
Nonadiabatic Dynamics
, pp. 34-72
-
-
Tully, J.C.1
-
13
-
-
0001082365
-
Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces
-
Mller U and Stock G 1997 Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces J. Chem. Phys. 107 623045 (Pubitemid 127576445)
-
(1997)
Journal of Chemical Physics
, vol.107
, Issue.16
, pp. 6230-6245
-
-
Muller, U.1
Stock, G.2
-
14
-
-
84956086277
-
Canonical statistical averages of coupled quantum-classical systems
-
Mauri F, Car R and Tosatti E 1993 Canonical statistical averages of coupled quantum-classical systems Europhys. Lett. 24 4316
-
(1993)
Europhys. Lett.
, vol.24
, pp. 431-436
-
-
Mauri, F.1
Car, R.2
Tosatti, E.3
-
15
-
-
0035308550
-
A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution
-
DOI 10.1063/1.1354188
-
Terashima T, Shiga M and Okazaki S 2001 A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution J. Chem. Phys. 114 566373 (Pubitemid 32400230)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.13
, pp. 5663-5673
-
-
Terashima, T.1
Shiga, M.2
Okazaki, S.3
-
16
-
-
77956595587
-
Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution
-
Alonso J L, Castro A, Echenique P, Polo V, Rubio A and Zueco D 2010 Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution New J. Phys. 12 083064
-
(2010)
New J. Phys.
, vol.12
-
-
Alonso, J.L.1
Castro, A.2
Echenique, P.3
Polo, V.4
Rubio, A.5
Zueco, D.6
-
17
-
-
34547809547
-
A unified formulation of constant temperature molecular dynamics methods
-
Noś S 1984 A unified formulation of constant temperature molecular dynamics methods J. Chem. Phys. 81 5119
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 511-519
-
-
Noś, S.1
-
18
-
-
0003036862
-
Constant temperature molecular dynamics methods
-
Noś S 1991 Constant temperature molecular dynamics methods Prog. Theor. Phys. Suppl. 103 146
-
(1991)
Prog. Theor. Phys. Suppl.
, vol.103
, pp. 1-46
-
-
Noś, S.1
-
19
-
-
0038841594
-
No more than mechanics: I
-
(arXiv:functan/9405002v3)
-
Kisil V V 1996 No more than mechanics: I J. Nat. Geom. 9 114 (arXiv:functan/9405002v3)
-
(1996)
J. Nat. Geom.
, vol.9
, pp. 1-14
-
-
Kisil, V.V.1
-
21
-
-
0001385642
-
Mixed quantum-classical dynamics
-
Kapral R and Ciccotti G 1999 Mixed quantum-classical dynamics J. Chem. Phys. 110 891929
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 8919-8929
-
-
Kapral, R.1
Ciccotti, G.2
-
22
-
-
0035473741
-
Statistical mechanics of quantum-classical systems
-
DOI 10.1063/1.1400129
-
Nielsen S, Kapral R and Ciccotti G 2001 Statistical mechanics of quantum-classical systems J. Chem. Phys. 115 580515 (Pubitemid 33006178)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.13
, pp. 5805-5815
-
-
Nielsen, S.1
Kapral, R.2
Ciccotti, G.3
-
23
-
-
0035967419
-
Quantum-classical dynamics in a classical bath
-
Kapral R 2001 Quantum-classical dynamics in a classical bath J. Phys. Chem A 105 28859
-
(2001)
J. Phys. Chem A
, vol.105
, pp. 2885-2889
-
-
Kapral, R.1
-
24
-
-
29144459216
-
A quantum-classical bracket from p-mechanics
-
DOI 10.1209/epl/i2005-10324-7
-
Kisil V V 2005 A quantum-classical bracket from p-mechanics Europhys. Lett. 72 8739 (Pubitemid 41807840)
-
(2005)
Europhysics Letters
, vol.72
, Issue.6
, pp. 873-879
-
-
Kisil, V.V.1
-
25
-
-
79051469553
-
Do we have a consistent non-adiabatic quantum-classical mechanics?
-
Agostini F, Caprara S and Ciccotti G 2007 Do we have a consistent non-adiabatic quantum-classical mechanics? Europhys. Lett. 78 30001
-
(2007)
Europhys. Lett.
, vol.78
-
-
Agostini, F.1
Caprara, S.2
Ciccotti, G.3
-
26
-
-
79051469567
-
Comment on Do we have a consistent non-adiabatic quantum-classical mechanics? by Agostini F. et al.
-
Kisil V V 2010 Comment on Do we have a consistent non-adiabatic quantum-classical mechanics? by Agostini F. et al. Europhys. Lett. 89 50005
-
(2010)
Europhys. Lett.
, vol.89
-
-
Kisil, V.V.1
-
28
-
-
0030553730
-
Discrete time-reversible propagation scheme for mixed quantum-classical dynamics
-
Schmitt U and Brickmann J 1996 Discrete time-reversible propagation scheme for mixed quantum-classical dynamics Chem. Phys. 208 4556
-
(1996)
Chem. Phys.
, vol.208
, pp. 45-56
-
-
Schmitt, U.1
Brickmann, J.2
-
29
-
-
0001092198
-
Geometrization of quantum mechanics
-
Kibble T W B 1979 Geometrization of quantum mechanics Commun. Math. Phys. 65 189201
-
(1979)
Commun. Math. Phys.
, vol.65
, pp. 189-201
-
-
Kibble, T.W.B.1
-
31
-
-
0012614134
-
Quantum phase space formulation of Schrdinger mechanics
-
Cirelli R, Manì A and Pizzocchero L 1991 Quantum phase space formulation of Schrdinger mechanics Int. J. Mod. Phys. A 6 213346
-
(1991)
Int. J. Mod. Phys.
, vol.6
, pp. 2133-2146
-
-
Cirelli, R.1
Manì, A.2
Pizzocchero, L.3
-
32
-
-
0035314971
-
Geometric quantum mechanics
-
DOI 10.1016/S0393-0440(00)00052-8, PII S0393044000000528
-
Brody D C and Hughston L P 2001 Geometric quantum mechanics J. Geom. Phys. 38 1953 (Pubitemid 33376298)
-
(2001)
Journal of Geometry and Physics
, vol.38
, Issue.1
, pp. 19-53
-
-
Brody, D.C.1
Hughston, L.P.2
-
36
-
-
53949108070
-
Basics of quantum mechanics, geometrization and some applications to quantum information
-
Clemente-Gallardo J and Marmo G 2008 Basics of quantum mechanics, geometrization and some applications to quantum information Int. J. Geom. Methods Mod. Phys. 5 9891032
-
(2008)
Int. J. Geom. Methods Mod. Phys.
, vol.5
, pp. 989-1032
-
-
Clemente-Gallardo, J.1
Marmo, G.2
-
40
-
-
65249161145
-
Modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
-
Andrade X, Castro A, Zueco D, Alonso J L, Echenique P, Falceto F and Rubio A 2009 Modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics J. Chem. Theor. Comput. 5 72842
-
(2009)
J. Chem. Theor. Comput.
, vol.5
, pp. 728-742
-
-
Andrade, X.1
Castro, A.2
Zueco, D.3
Alonso, J.L.4
Echenique, P.5
Falceto, F.6
Rubio, A.7
-
45
-
-
11944266539
-
Information theory and statistical mechanics i
-
Jaynes E T 1957 Information theory and statistical mechanics I Phys. Rev. 106 62030
-
(1957)
Phys. Rev.
, vol.106
, pp. 620-630
-
-
Jaynes, E.T.1
-
47
-
-
67650917097
-
The large deviation approach to statistical mechanics
-
Touchette H 2009 The large deviation approach to statistical mechanics Phys. Rep. 478 169
-
(2009)
Phys. Rep.
, vol.478
, pp. 1-69
-
-
Touchette, H.1
-
48
-
-
56249118347
-
Foundation of statistical mechanics under experimentally realistic conditions
-
Reimann P 2008 Foundation of statistical mechanics under experimentally realistic conditions Phys. Rev. Lett. 101 190403
-
(2008)
Phys. Rev. Lett.
, vol.101
-
-
Reimann, P.1
-
49
-
-
77953052138
-
Canonical thermalization
-
Reimann P 2010 Canonical thermalization New J. Phys. 12 055027
-
(2010)
New J. Phys.
, vol.12
-
-
Reimann, P.1
-
50
-
-
80052928272
-
-
in preparation
-
Alonso J L, Castro A, Clemente-Gallardo J, Cuch J C, Echenique P, Falceto F and Zueco D 2011 in preparation
-
(2011)
-
-
Alonso, J.L.1
Castro, A.2
Clemente-Gallardo, J.3
Cuch, J.C.4
Echenique, P.5
Falceto, F.6
Zueco, D.7
|