Quantum dynamics in open quantum-classical systems
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[1] Francesco Petruccione,et al. Filtering schemes in the quantum-classical Liouville approach to nonadiabatic dynamics. , 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.
[2] G. Ciccotti,et al. Do we have a consistent non-adiabatic quantum-classical mechanics? , 2007 .
[3] Chang-Yu Hsieh,et al. Correlation Functions in Open Quantum-Classical Systems , 2013, Entropy.
[4] O. Prezhdo,et al. Decoherence-induced surface hopping. , 2012, The Journal of chemical physics.
[5] Gerhard Stock,et al. Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics , 2001 .
[6] William H Miller,et al. Semiclassical description of electronically nonadiabatic dynamics via the initial value representation. , 2007, The Journal of chemical physics.
[7] Raymond Kapral,et al. Nonadiabatic dynamics in open quantum-classical systems: forward-backward trajectory solution. , 2012, The Journal of chemical physics.
[8] Non-Hamiltonian commutators in quantum mechanics. , 2005, Physical review. E, Statistical, nonlinear, and soft matter physics.
[9] M. Beck,et al. The multiconfiguration time-dependent Hartree (MCTDH) method: A highly efficient algorithm for propa , 1999 .
[10] I. Horenko,et al. Quantum-classical Liouville approach to molecular dynamics: Surface hopping Gaussian phase-space packets , 2002 .
[11] Raymond J. Seeger,et al. Lectures in Theoretical Physics , 1962 .
[12] N. Makri,et al. Mixed quantum and forward-backward semiclassical dynamics. , 2009, The journal of physical chemistry. A.
[13] A. Donoso,et al. Quantum tunneling using entangled classical trajectories. , 2001, Physical review letters.
[14] Joseph E. Subotnik,et al. Communication: The correct interpretation of surface hopping trajectories: how to calculate electronic properties. , 2013, The Journal of chemical physics.
[15] A. Ferretti,et al. Quantum mechanical and semiclassical dynamics at a conical intersection , 1996 .
[16] Nancy Makri,et al. Semiclassical influence functionals for quantum systems in anharmonic environments 1 Presented at th , 1998 .
[17] Craig C. Martens,et al. Simulation of Coherent Nonadiabatic Dynamics Using Classical Trajectories , 1998 .
[18] B. Schwartz,et al. Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence. , 2005, The Journal of chemical physics.
[19] Joseph E. Subotnik,et al. A new approach to decoherence and momentum rescaling in the surface hopping algorithm. , 2011, The Journal of chemical physics.
[20] Irene Burghardt,et al. Gaussian-based multiconfiguration time-dependent Hartree: a two-layer approach. I. Theory. , 2013, The Journal of chemical physics.
[21] Giovanni Ciccotti,et al. Statistical mechanics of quantum-classical systems , 2001 .
[22] Comment on "a quantum-classical bracket that satisfies the Jacobi identity" [J. Chem. Phys. 124, 201104 (2006)]. , 2007, The Journal of chemical physics.
[23] Emergence of quantum-classical dynamics in an open quantum environment , 2002, cond-mat/0204388.
[24] Joseph E. Subotnik. Fewest-switches surface hopping and decoherence in multiple dimensions. , 2011, The journal of physical chemistry. A.
[25] William H. Miller,et al. Mixed semiclassical-classical approaches to the dynamics of complex molecular systems , 1997 .
[26] G. Fleming,et al. Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature , 2009, Proceedings of the National Academy of Sciences.
[27] Gerhard Stock,et al. Mapping approach to the semiclassical description of nonadiabatic quantum dynamics , 1999 .
[28] D. Coker,et al. Iterative linearized approach to nonadiabatic dynamics. , 2008, The Journal of chemical physics.
[29] Jeremy Schofield,et al. Solutions of mixed quantum-classical dynamics in multiple dimensions using classical trajectories , 2002 .
[30] M. Hall. Consistent classical and quantum mixed dynamics , 2008, 0804.2505.
[31] R. Kapral. Quantum-Classical Dynamics in a Classical Bath† , 2001 .
[32] Raymond Kapral,et al. Solvation and proton transfer in polar molecule nanoclusters. , 2006, The Journal of chemical physics.
[33] Gabriel Hanna,et al. Quantum-classical Liouville dynamics of nonadiabatic proton transfer. , 2005, The Journal of chemical physics.
[34] Joseph E. Subotnik. Augmented Ehrenfest dynamics yields a rate for surface hopping. , 2010, The Journal of chemical physics.
[35] I. V. Aleksandrov. The Statistical Dynamics of a System Consisting of a Classical and a Quantum Subsystem , 1981 .
[36] E. Gross,et al. Time-dependent density functional theory. , 2004, Annual review of physical chemistry.
[37] A. Akimov,et al. Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics. , 2014, The Journal of chemical physics.
[38] D. Coker,et al. Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution. , 2011, The Journal of chemical physics.
[39] R. Marcus,et al. Electron transfers in chemistry and biology , 1985 .
[40] Arieh Warshel,et al. Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions , 1982 .
[41] Y. M. Rhee,et al. All-atom semiclassical dynamics study of quantum coherence in photosynthetic Fenna-Matthews-Olson complex. , 2012, Journal of the American Chemical Society.
[42] L. L. Salcedo. Statistical consistency of quantum-classical hybrids , 2012, 1201.4237.
[43] A. G. Redfield,et al. The Theory of Relaxation Processes , 1965 .
[44] E K U Gross,et al. Exact factorization of the time-dependent electron-nuclear wave function. , 2010, Physical review letters.
[45] R. Alicki,et al. Decoherence and the Appearance of a Classical World in Quantum Theory , 2004 .
[46] Thomas F. Miller,et al. Exact quantum statistics for electronically nonadiabatic systems using continuous path variables. , 2010, The Journal of chemical physics.
[47] L. Cederbaum,et al. Unified view on multiconfigurational time propagation for systems consisting of identical particles. , 2007, The Journal of chemical physics.
[48] Giovanni Ciccotti,et al. Sequential short-time propagation of quantum-classical dynamics , 2002 .
[49] P. Rossky,et al. Mean-field molecular dynamics with surface hopping , 1997 .
[50] Raymond Kapral,et al. Quantum Dynamics in Almost Classical Environments , 2009 .
[51] Sara Bonella,et al. Semiclassical implementation of the mapping Hamiltonian approach for nonadiabatic dynamics using focused initial distribution sampling , 2003 .
[52] S. Schwartz,et al. A molecular dynamics quantum Kramers study of proton transfer in solution , 1999 .
[53] Raymond Kapral,et al. Proton and deuteron transfer reactions in molecular nanoclusters. , 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.
[54] Giovanni Ciccotti,et al. Trotter-based simulation of quantum-classical dynamics. , 2008, The journal of physical chemistry. B.
[55] W. Miller,et al. Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analog for electronic degrees of freedom , 1978 .
[56] A. Donoso,et al. Simulation of quantum processes using entangled trajectory molecular dynamics , 2003 .
[57] Joseph E. Subotnik,et al. Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence. , 2013, The Journal of chemical physics.
[58] P. Dirac. Note on Exchange Phenomena in the Thomas Atom , 1930, Mathematical Proceedings of the Cambridge Philosophical Society.
[59] Eric R. Bittner,et al. Energy transfer dynamics in biomaterial systems , 2009 .
[60] William H. Miller,et al. The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations , 2001 .
[61] Alessandro Sergi,et al. Quantum-classical dynamics of nonadiabatic chemical reactions , 2003 .
[62] R. Kapral,et al. Quantum-classical Liouville dynamics of proton and deuteron transfer rates in a solvated hydrogen-bonded complex. , 2008, The Journal of chemical physics.
[63] Jeremy Schofield,et al. Mixed quantum-classical molecular dynamics: Aspects of the multithreads algorithm , 2000 .
[64] Energy transfer dynamics. , 1987 .
[65] J. Tully. Perspective: Nonadiabatic dynamics theory. , 2012, The Journal of chemical physics.
[66] Giovanni Ciccotti,et al. A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments , 2002 .
[67] Raymond Kapral,et al. Quantum-classical description of environmental effects on electronic dynamics at conical intersections. , 2010, The Journal of chemical physics.
[68] O. Prezhdo. A quantum-classical bracket that satisfies the Jacobi identity. , 2006, The Journal of chemical physics.
[69] P. Ehrenfest. Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik , 1927 .
[70] Weitao Yang,et al. Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. , 2011, The Journal of chemical physics.
[71] Qiang Shi,et al. A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism. , 2004, The Journal of chemical physics.
[72] Graham R Fleming,et al. Dynamics of light harvesting in photosynthesis. , 2009, Annual review of physical chemistry.
[73] Gabriel Hanna,et al. Analysis of kinetic isotope effects for nonadiabatic reactions. , 2006, The Journal of chemical physics.
[74] D. Varshalovich,et al. Quantum Theory of Angular Momentum , 1988 .
[75] R. Kapral,et al. Forward–backward solution of quantum-classical Liouville equation in the adiabatic mapping basis , 2013 .
[76] Alessandro Sergi,et al. Quantum-classical limit of quantum correlation functions. , 2004, The Journal of chemical physics.
[77] M. Olivucci,et al. Conical Intersections and Organic Reaction Mechanisms , 2004 .
[78] R. Kapral,et al. Subsystem dynamics in mixed quantum–classical systems , 2001 .
[79] U. Manthe,et al. The multi-configurational time-dependent Hartree approach , 1990 .
[80] Raymond Kapral,et al. Nonadiabatic quantum-classical reaction rates with quantum equilibrium structure. , 2005, The Journal of chemical physics.
[81] Y. M. Rhee,et al. Improving long time behavior of Poisson bracket mapping equation: a non-Hamiltonian approach. , 2014, The Journal of chemical physics.
[82] J. Tully. Nonadiabatic molecular dynamics , 1991 .
[83] D. P. DiVincenzo,et al. Rigorous Born approximation and beyond for the spin-boson model , 2005 .
[84] R. Kapral,et al. Transport properties of quantum-classical systems. , 2005, The Journal of chemical physics.
[85] William H Miller,et al. Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent. , 2005, The Journal of chemical physics.
[86] I. G. Ryabinkin,et al. Geometric phase effects in dynamics near conical intersections: symmetry breaking and spatial localization. , 2013, Physical review letters.
[87] J. Tully. Molecular dynamics with electronic transitions , 1990 .
[88] G. Ciccotti,et al. Linearization approximations and Liouville quantum-classical dynamics , 2010 .
[89] D. Truhlar,et al. Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories. , 2004, The Journal of chemical physics.
[90] William H. Miller,et al. Semiclassical theory of electronically nonadiabatic dynamics: results of a linearized approximation to the initial value representation , 1998 .
[91] Nancy Makri,et al. Path integrals for dissipative systems by tensor multiplication. Condensed phase quantum dynamics for arbitrarily long time , 1994 .
[92] P. Rossky,et al. Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations , 1996 .
[93] Irwin Oppenheim,et al. Molecular theory of Brownian motion , 1970 .
[94] Giovanni Ciccotti,et al. ARTICLES Surface-hopping dynamics of a spin-boson system , 2002 .
[95] E. Gross,et al. Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: a fresh look at non-adiabatic processes , 2013, 1307.0351.
[96] Raymond Kapral,et al. Analysis of the quantum-classical Liouville equation in the mapping basis. , 2010, The Journal of chemical physics.
[97] Boucher,et al. Semiclassical physics and quantum fluctuations. , 1988, Physical review. D, Particles and fields.
[98] W. Miller,et al. A classical analog for electronic degrees of freedom in nonadiabatic collision processes , 1979 .
[99] O. Prezhdo,et al. Mixing Quantum and Classical Mechanics , 1996, quant-ph/9610016.
[100] Gabriel Hanna,et al. Vibrational energy relaxation of a hydrogen-bonded complex dissolved in a polar liquid via the mixed quantum-classical Liouville method. , 2008, The journal of physical chemistry. B.
[101] G. Hanna,et al. Multidimensional spectra via the mixed quantum-classical Liouville method: signatures of nonequilibrium dynamics. , 2009, The journal of physical chemistry. B.
[102] M. Thoss,et al. Semiclassical Description of Nonadiabatic Quantum Dynamics , 1997 .
[103] J. Waugh,et al. Advances In Magnetic Resonance , 1974 .
[104] B. C. Garrett,et al. Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent , 2001 .
[105] S. Mukamel,et al. Multistate quantum Fokker–Planck approach to nonadiabatic wave packet dynamics in pump–probe spectroscopy , 1994 .
[106] G. Ciccotti,et al. Simulating quantum dynamics in classical environments , 2003 .
[107] P. Rossky,et al. Quantum decoherence: a consistent histories treatment of condensed-phase non-adiabatic quantum molecular dynamics , 1997 .
[108] Aaron Kelly,et al. Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics. , 2013, The Journal of chemical physics.
[109] D. Truhlar,et al. Introductory lecture: nonadiabatic effects in chemical dynamics. , 2004, Faraday discussions.
[110] A. D. McLachlan,et al. A variational solution of the time-dependent Schrodinger equation , 1964 .
[111] N Makri,et al. Rigorous forward-backward semiclassical formulation of many-body dynamics. , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.
[112] D. Coker,et al. LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism. , 2005, The Journal of chemical physics.
[113] A. D. Buckingham,et al. Book reviewsAdvances in magnetic resonance, vol. 1 : Edited by J.S. Waugh, Academic Press, Inc., New York, 1966, £6, 413 pp , 1967 .
[114] G. Scholes. Quantum-Coherent Electronic Energy Transfer: Did Nature Think of It First? , 2010 .
[115] D. Borgis,et al. A quantum molecular‐dynamics study of proton‐transfer reactions along asymmetrical H bonds in solution , 1993 .
[116] S. Nakajima. On Quantum Theory of Transport Phenomena Steady Diffusion , 1958 .
[117] R. Kapral,et al. Mapping quantum-classical Liouville equation: projectors and trajectories. , 2012, The Journal of chemical physics.
[118] Chang-Yu Hsieh,et al. A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction. , 2013, The Journal of chemical physics.
[119] R. Balescu,et al. Statistical mechanics of a spin-polarized plasma , 1988, Journal of Plasma Physics.
[120] Francesco Petruccione,et al. The Theory of Open Quantum Systems , 2002 .
[121] Erkki J. Brändas,et al. Decoherence and the Appearance of a Classical World in Quantum Theory : E. Joos, H. D. Zeh, C. Kiefer, D. Giulini, J. Kupsch and I.-O Stamatescu, Springer-Verlag, New York, 2003 , 2004 .
[122] T. Martínez,et al. Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem , 1998 .
[123] D. Coker,et al. Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems , 2001 .
[124] S. Kim,et al. Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions , 2003 .
[125] P. Rossky,et al. Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes , 1995 .
[126] P. Rossky,et al. Practical evaluation of condensed phase quantum correlation functions: A Feynman–Kleinert variational linearized path integral method , 2003 .
[127] David F Coker,et al. Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation. , 2012, The Journal of chemical physics.
[128] S. Schwartz,et al. Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride , 1999 .
[129] R. Kapral,et al. Quantum equilibrium structure for strong nonadiabatic coupling: Reaction rate enhancement , 2007 .
[130] Michel Mareschal,et al. Bridging time scales: molecular simulations for the next decade , 2002 .
[131] G. Ciccotti,et al. Mixed quantum-classical dynamics , 1999 .
[132] Raymond Kapral,et al. Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation. , 2013, The Journal of chemical physics.
[133] Nancy Makri,et al. Influence functionals with semiclassical propagators in combined forward-backward time , 1999 .
[134] G. Hanna,et al. Computational study of the signature of hydrogen-bond strength on the infrared spectra of a hydrogen-bonded complex dissolved in a polar liquid , 2010 .
[135] W. Miller,et al. Forward-backward initial value representation for semiclassical time correlation functions , 1999 .
[136] Mohamad Toutounji. Mixed quantum-classical Redfield master equation. , 2005, The Journal of chemical physics.
[137] Michael F. Herman. Dynamics by Semiclassical Methods , 1994 .
[138] E. Wigner. On the quantum correction for thermodynamic equilibrium , 1932 .
[139] Raymond Kapral,et al. Analysis of geometric phase effects in the quantum-classical Liouville formalism. , 2013, The Journal of chemical physics.
[140] Haobin Wang,et al. Forward–backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems , 2000 .
[141] Haobin Wang,et al. Generalized forward–backward initial value representation for the calculation of correlation functions in complex systems , 2001 .
[142] I. Stamatescu,et al. Decoherence and the Appearance of a Classical World in Quantum Theory , 1996 .
[143] V. I. Gerasimenko,et al. Dynamical equations of quantum-classical systems , 1982 .
[144] Abraham Nitzan,et al. Semiclassical evaluation of nonadiabatic rates in condensed phases , 1993 .
[145] A. Ferretti,et al. Quantum dynamics of a model system with a conical intersection , 1997 .
[146] M. Hall,et al. Interacting classical and quantum ensembles , 2005, quant-ph/0509134.
[147] J. Tully. Mixed quantum–classical dynamics , 1998 .
[148] Y. M. Rhee,et al. Mixed Quantum-Classical Description of Excitation Energy Transfer in a Model Fenna-Matthews-Olsen Complex , 2011 .
[149] D. Micha,et al. Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. I. Theory. , 2011, The Journal of chemical physics.
[150] B. Thorndyke,et al. Photodissociation dynamics from quantum–classical density matrix calculations , 2005 .
[151] W. Zurek. The Environment, Decoherence and the Transition from Quantum to Classical , 1991 .
[152] G. Lindblad. On the generators of quantum dynamical semigroups , 1976 .
[153] R. Kapral,et al. Quantum-classical Liouville dynamics in the mapping basis. , 2008, The Journal of chemical physics.
[154] Raymond Kapral,et al. Progress in the theory of mixed quantum-classical dynamics. , 2006, Annual review of physical chemistry.
[155] P. Zweifel,et al. Wigner Method in Quantum Statistical Mechanics , 1967 .
[156] S. Hammes-Schiffer,et al. Proton transfer in solution: Molecular dynamics with quantum transitions , 1994 .
[157] Giovanni Ciccotti,et al. Mixed quantum-classical surface hopping dynamics , 2000 .
[158] Thomas F. Miller,et al. Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space. , 2013, Annual review of physical chemistry.
[159] S. Kais,et al. Modified scaled hierarchical equation of motion approach for the study of quantum coherence in photosynthetic complexes. , 2010, The journal of physical chemistry. B.
[160] E. B. Davies. Quantum theory of open systems , 1976 .