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Volumn 134, Issue 19, 2011, Pages

Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC MODEL; AUTOCORRELATION FUNCTIONS; CANONICAL DISTRIBUTIONS; CLASSICAL MECHANICS; COMPLEX SYSTEMS; CONTINUITY EQUATIONS; DOUBLE-WELL SYSTEMS; HAMILTONIAN DYNAMICS; HARMONIC LIMIT; HIGH TEMPERATURE; MOMENTUM OPERATORS; NONLINEAR FUNCTIONS; NONLINEAR OPERATOR; NUMERICAL TESTS; PHASE POINTS; PHASE SPACE FORMULATION; PHASE SPACES; QUANTUM EFFECTS; QUANTUM MECHANICS; THERMAL CORRELATIONS; TRAJECTORY-BASED;

EID: 79957592933     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3589406     Document Type: Article
Times cited : (30)

References (81)
  • 1
    • 0141582037 scopus 로고
    • 10.1063/1.1931206
    • L. Cohen, J. Math. Phys. 7, 781 (1966). 10.1063/1.1931206
    • (1966) J. Math. Phys. , vol.7 , pp. 781
    • Cohen, L.1
  • 4
    • 4243870641 scopus 로고
    • 10.1016/0370-1573(95)00007-4
    • H. W. Lee, Phys. Rep. 259, 147 (1995). 10.1016/0370-1573(95)00007-4
    • (1995) Phys. Rep. , vol.259 , pp. 147
    • Lee, H.W.1
  • 5
    • 84927691480 scopus 로고    scopus 로고
    • 10.1063/1.3555273
    • J. Liu and W. H. Miller, J. Chem. Phys. 134, 104101 (2011). 10.1063/1.3555273
    • (2011) J. Chem. Phys. , vol.134 , pp. 104101
    • Liu, J.1    Miller, W.H.2
  • 6
    • 85017641784 scopus 로고    scopus 로고
    • 10.1063/1.3555274
    • J. Liu and W. H. Miller, J. Chem. Phys. 134, 104102 (2011). 10.1063/1.3555274
    • (2011) J. Chem. Phys. , vol.134 , pp. 104102
    • Liu, J.1    Miller, W.H.2
  • 7
    • 34547349134 scopus 로고    scopus 로고
    • Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation
    • DOI 10.1063/1.2743023
    • J. Liu and W. H. Miller, J. Chem. Phys. 126, 234110 (2007). 10.1063/1.2743023 (Pubitemid 47141469)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.23 , pp. 234110
    • Liu, J.1    Miller, W.H.2
  • 9
    • 39249084045 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.87.223202
    • A. Donoso and C. C. Martens, Phys. Rev. Lett. 87, 223202 (2001). 10.1103/PhysRevLett.87.223202
    • (2001) Phys. Rev. Lett. , vol.87 , pp. 223202
    • Donoso, A.1    Martens, C.C.2
  • 12
    • 36449000739 scopus 로고
    • 10.1063/1.465512
    • J. Cao and G. A. Voth, J. Chem. Phys. 99, 10070 (1993). 10.1063/1.465512
    • (1993) J. Chem. Phys. , vol.99 , pp. 10070
    • Cao, J.1    Voth, G.A.2
  • 13
  • 15
    • 0001036887 scopus 로고    scopus 로고
    • Semiclassical theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation
    • DOI 10.1063/1.477389, PII S0021960698020418
    • X. Sun, H. Wang, and W. H. Miller, J. Chem. Phys. 109, 7064 (1998). 10.1063/1.477389 (Pubitemid 128674371)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.17 , pp. 7064-7074
    • Sun, X.1    Wang, H.2    Miller, W.H.3
  • 16
    • 33845520847 scopus 로고    scopus 로고
    • Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions
    • DOI 10.1063/1.2395941
    • J. Liu and W. H. Miller, J. Chem. Phys. 125, 224104 (2006). 10.1063/1.2395941 (Pubitemid 44927405)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.22 , pp. 224104
    • Liu, J.1    Miller, W.H.2
  • 17
    • 34648837202 scopus 로고    scopus 로고
    • Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems
    • DOI 10.1063/1.2774990
    • J. Liu and W. H. Miller, J. Chem. Phys. 127, 114506 (2007). 10.1063/1.2774990 (Pubitemid 47462019)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.11 , pp. 114506
    • Liu, J.1    Miller, W.H.2
  • 18
    • 42149186293 scopus 로고    scopus 로고
    • Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen
    • DOI 10.1063/1.2889945
    • J. Liu and W. H. Miller, J. Chem. Phys. 128, 144511 (2008). 10.1063/1.2889945 (Pubitemid 351537181)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.14 , pp. 144511
    • Liu, J.1    Miller, W.H.2
  • 19
    • 52949135487 scopus 로고    scopus 로고
    • 10.1063/1.2981065
    • J. Liu and W. H. Miller, J. Chem. Phys. 129, 124111 (2008). 10.1063/1.2981065
    • (2008) J. Chem. Phys. , vol.129 , pp. 124111
    • Liu, J.1    Miller, W.H.2
  • 20
    • 69249189455 scopus 로고    scopus 로고
    • 10.1063/1.3202438
    • J. Liu and W. H. Miller, J. Chem. Phys. 131, 074113 (2009). 10.1063/1.3202438
    • (2009) J. Chem. Phys. , vol.131 , pp. 074113
    • Liu, J.1    Miller, W.H.2
  • 22
    • 0032398445 scopus 로고    scopus 로고
    • Quantum time correlation functions and classical coherence
    • DOI 10.1016/S0301-0104(98)00027-5
    • R. Hernandez and G. A. Voth, Chem. Phys. 233, 243 (1998). 10.1016/S0301-0104(98)00027-5 (Pubitemid 128111762)
    • (1998) Chemical Physics , vol.233 , Issue.2-3 , pp. 243-255
    • Hernandez, R.1    Voth, G.A.2
  • 23
    • 0242609133 scopus 로고    scopus 로고
    • 10.1021/jp030497+
    • Q. Shi and E. Geva, J. Phys. Chem. A 107, 9059 (2003). 10.1021/jp030497+
    • (2003) J. Phys. Chem. A , vol.107 , pp. 9059
    • Shi, Q.1    Geva, E.2
  • 28
  • 33
    • 0035810449 scopus 로고    scopus 로고
    • The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations
    • DOI 10.1021/jp003712k
    • W. H. Miller, J. Phys. Chem. A 105, 2942 (2001). 10.1021/jp003712k (Pubitemid 35373060)
    • (2001) Journal of Physical Chemistry A , vol.105 , Issue.13 , pp. 2942-2955
    • Miller, W.H.1
  • 34
    • 33749457122 scopus 로고    scopus 로고
    • Including quantum effects in the dynamics of complex (i.e., large) molecular systems
    • DOI 10.1063/1.2211608
    • W. H. Miller, J. Chem. Phys. 125, 132305 (2006). 10.1063/1.2211608 (Pubitemid 44522308)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.13 , pp. 132305
    • Miller, W.H.1
  • 35
    • 0037799718 scopus 로고    scopus 로고
    • 10.1063/1.1564814
    • Q. Shi and E. Geva, J. Chem. Phys. 118, 8173 (2003). 10.1063/1.1564814
    • (2003) J. Chem. Phys. , vol.118 , pp. 8173
    • Shi, Q.1    Geva, E.2
  • 36
    • 18844390445 scopus 로고    scopus 로고
    • Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
    • DOI 10.1063/1.1893956, 184503
    • T. F. Miller and D. E. Manolopoulos, J. Chem. Phys. 122, 184503 (2005). 10.1063/1.1893956 (Pubitemid 40682828)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.18 , pp. 1-7
    • Miller III, T.F.1    Manolopoulos, D.E.2
  • 37
    • 18744383089 scopus 로고    scopus 로고
    • Effective potential analytic continuation approach for real time quantum correlation functions involving nonlinear operators
    • DOI 10.1063/1.1888576, 174104
    • A. Horikoshi and K. Kinugawa, J. Chem. Phys. 122, 174104 (2005). 10.1063/1.1888576 (Pubitemid 40665961)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.17 , pp. 1-10
    • Horikoshi, A.1    Kinugawa, K.2
  • 39
    • 0036572651 scopus 로고    scopus 로고
    • Combining semiclassical time evolution and quantum boltzmann operator to evaluate reactive flux correlation function for thermal rate constants of complex systems
    • DOI 10.1063/1.1464539
    • T. Yamamoto, H. B. Wang, and W. H. Miller, J. Chem. Phys. 116, 7335 (2002). 10.1063/1.1464539 (Pubitemid 34599049)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.17 , pp. 7335-7349
    • Yamamoto, T.1    Wang, H.2    Miller, W.H.3
  • 40
    • 0242440832 scopus 로고    scopus 로고
    • 10.1021/jp0304982
    • Q. Shi and E. Geva, J. Phys. Chem. A 107, 9070 (2003). 10.1021/jp0304982
    • (2003) J. Phys. Chem. A , vol.107 , pp. 9070
    • Shi, Q.1    Geva, E.2
  • 41
    • 22744451319 scopus 로고    scopus 로고
    • Vibrational energy relaxation rates via the linearized semiclassical approximation: Applications to neat diatomic liquids and atomic-diatomic liquid mixtures
    • DOI 10.1021/jp051223k
    • B. J. Ka, Q. Shi, and E. Geva, J. Phys. Chem. A 109, 5527 (2005). 10.1021/jp051223k (Pubitemid 41027872)
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.25 , pp. 5527-5536
    • Ka, B.J.1    Shi, Q.2    Geva, E.3
  • 42
    • 33748254159 scopus 로고    scopus 로고
    • Vibrational energy relaxation of polyatomic molecules in liquid solution via the linearized semiclassical method
    • DOI 10.1021/jp062363c
    • B. J. Ka and E. Geva, J. Phys. Chem. A 110, 9555 (2006). 10.1021/jp062363c (Pubitemid 44318443)
    • (2006) Journal of Physical Chemistry A , vol.110 , Issue.31 , pp. 9555-9567
    • Ka, B.J.1    Geva, E.2
  • 44
    • 11444260685 scopus 로고    scopus 로고
    • Quantum diffusion in liquid para-hydrogen: An application of the Feynman-Kleinert linearized path integral approximation
    • DOI 10.1021/jp040425y
    • J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Phys. Chem. B 108, 19799 (2004). 10.1021/jp040425y (Pubitemid 40079477)
    • (2004) Journal of Physical Chemistry B , vol.108 , Issue.51 , pp. 19799-19808
    • Poulsen, J.A.1    Nyman, G.2    Rossky, P.J.3
  • 47
  • 48
  • 50
    • 33645780617 scopus 로고    scopus 로고
    • 10.1080/00268970500525754
    • J. Liu, A. Nakayama, and N. Makri, Mol. Phys. 104, 1267 (2006). 10.1080/00268970500525754
    • (2006) Mol. Phys. , vol.104 , pp. 1267
    • Liu, J.1    Nakayama, A.2    Makri, N.3
  • 52
    • 0003527976 scopus 로고    scopus 로고
    • (University Science Books, Sausalito, CA).
    • D. A. McQuarrie, Statistical Mechanics (University Science Books, Sausalito, CA, 2000).
    • (2000) Statistical Mechanics
    • McQuarrie, D.A.1
  • 54
    • 0037158941 scopus 로고    scopus 로고
    • Monte Carlo evaluation of forward-backward semiclassical correlation functions with a quantized coherent state density
    • DOI 10.1021/jp020907e
    • N. Makri, J. Phys. Chem. B 106, 8390 (2002). 10.1021/jp020907e (Pubitemid 35382948)
    • (2002) Journal of Physical Chemistry B , vol.106 , Issue.33 , pp. 8390-8398
    • Makri, N.1
  • 57
    • 4143123601 scopus 로고    scopus 로고
    • 10.1016/j.chemphys.2004.06.029
    • A. Nakayama and N. Makri, Chem. Phys. 304, 147 (2004). 10.1016/j.chemphys.2004.06.029
    • (2004) Chem. Phys. , vol.304 , pp. 147
    • Nakayama, A.1    Makri, N.2
  • 60
    • 33244476506 scopus 로고    scopus 로고
    • 10.1016/j.chemphys.2005.08.010
    • J. Liu and N. Makri, Chem. Phys. 322, 23 (2006). 10.1016/j.chemphys.2005. 08.010
    • (2006) Chem. Phys. , vol.322 , pp. 23
    • Liu, J.1    Makri, N.2
  • 61
    • 33847706506 scopus 로고    scopus 로고
    • Optimized Monte Carlo sampling in forward-backward semiclassical dynamics
    • DOI 10.1002/jcc.20608
    • J. Kegerreis and N. Makri, J. Comput. Chem. 28, 818 (2007). 10.1002/jcc.20608 (Pubitemid 46384194)
    • (2007) Journal of Computational Chemistry , vol.28 , Issue.4 , pp. 818-824
    • Kegerreis, J.1    Makri, N.2
  • 62
    • 36348935488 scopus 로고    scopus 로고
    • Forward-backward semiclassical dynamics with information-guided noise reduction for a molecule in solution
    • DOI 10.1021/jp0721907
    • E. Bukhman and N. Makri, J. Phys. Chem. A 111, 11320 (2007). 10.1021/jp0721907 (Pubitemid 350149925)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.44 , pp. 11320-11327
    • Bukhman, E.1    Makri, N.2
  • 63
    • 42149190099 scopus 로고    scopus 로고
    • Forward-backward semiclassical dynamics with single-bead coherent state density
    • DOI 10.1080/00268970701854797, PII 792107719
    • J. Chen and N. Makri, Mol. Phys. 106, 443 (2008). 10.1080/ 00268970701854797 (Pubitemid 351534348)
    • (2008) Molecular Physics , vol.106 , Issue.2-4 , pp. 443-453
    • Chen, J.1    Makri, N.2
  • 64
    • 43949120111 scopus 로고    scopus 로고
    • Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators
    • DOI 10.1063/1.2911925
    • J. Kegerreis, A. Nakayama, and N. Makri, J. Chem. Phys. 128, 184509 (2008). 10.1063/1.2911925 (Pubitemid 351707258)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.18 , pp. 184509
    • Kegerreis, J.1    Nakayama, A.2    Makri, N.3
  • 67
    • 18844390445 scopus 로고    scopus 로고
    • Quantum diffusion in liquid water from ring polymer molecular dynamics
    • DOI 10.1063/1.2074967, 154504
    • T. F. Miller and D. E. Manolopoulos, J. Chem. Phys. 123, 154504 (2005). 10.1063/1.2074967 (Pubitemid 41716932)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.15 , pp. 1-10
    • Miller III, T.F.1    Manolopoulos, D.E.2
  • 68
    • 22944484720 scopus 로고    scopus 로고
    • Response to "comment on 'A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium'" [J. Chem. Phys. 122, 057101 (2005)]
    • DOI 10.1063/1.1839868, 057102
    • G. A. Voth and T. D. Hone, J. Chem. Phys. 122, 057102 (2005). 10.1063/1.1839868 (Pubitemid 41047573)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.5 , pp. 1-2
    • Voth, G.A.1    Hone, T.D.2
  • 71
    • 63849333727 scopus 로고    scopus 로고
    • 10.1021/jp809907p
    • W. H. Miller, J. Phys. Chem. A 113, 1405 (2009). 10.1021/jp809907p
    • (2009) J. Phys. Chem. A , vol.113 , pp. 1405
    • Miller, W.H.1
  • 72
    • 77956975379 scopus 로고    scopus 로고
    • 10.1063/1.3476462
    • V. Jadhao and N. Makri, J. Chem. Phys. 133, 114105 (2010). 10.1063/1.3476462
    • (2010) J. Chem. Phys. , vol.133 , pp. 114105
    • Jadhao, V.1    Makri, N.2
  • 74
    • 0032503752 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(98)00590-9
    • N. Makri and K. Thompson, Chem. Phys. Lett. 291, 101 (1998). 10.1016/S0009-2614(98)00590-9
    • (1998) Chem. Phys. Lett. , vol.291 , pp. 101
    • Makri, N.1    Thompson, K.2
  • 77
    • 0003081433 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.78.578
    • G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997). 10.1103/PhysRevLett.78.578
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 578
    • Stock, G.1    Thoss, M.2
  • 78
    • 33745014742 scopus 로고
    • 10.1103/PhysRev.40.749
    • E. Wigner, Phys. Rev. 40, 749 (1932). 10.1103/PhysRev.40.749
    • (1932) Phys. Rev. , vol.40 , pp. 749
    • Wigner, E.1
  • 81


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