Quantum dynamics in open quantum-classical systems

Often quantum systems are not isolated and interactions with their environments must be taken into account. In such open quantum systems these environmental interactions can lead to decoherence and dissipation, which have a marked influence on the properties of the quantum system. In many instances the environment is well-approximated by classical mechanics, so that one is led to consider the dynamics of open quantum-classical systems. Since a full quantum dynamical description of large many-body systems is not currently feasible, mixed quantum-classical methods can provide accurate and computationally tractable ways to follow the dynamics of both the system and its environment. This review focuses on quantum-classical Liouville dynamics, one of several quantum-classical descriptions, and discusses the problems that arise when one attempts to combine quantum and classical mechanics, coherence and decoherence in quantum-classical systems, nonadiabatic dynamics, surface-hopping and mean-field theories and their relation to quantum-classical Liouville dynamics, as well as methods for simulating the dynamics.

[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 .