Nonadiabatic transition paths from quantum jump trajectories

Anderson, Michelle C.; Schile, Addison J.; Limmer, David T.

doi:10.1063/5.0102891

Nonadiabatic transition paths from quantum jump trajectories

Journal Article · Tue Oct 25 00:00:00 EDT 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0102891· OSTI ID:2305356

^[1]; Schile, Addison J. ^[1]; ^[2]

Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

We present a means of studying rare reactive pathways in open quantum systems using transition path theory and ensembles of quantum jump trajectories. This approach allows for the elucidation of reactive paths for dissipative, nonadiabatic dynamics when the system is embedded in a Markovian environment. Here, we detail the dominant pathways and rates of thermally activated processes and the relaxation pathways and photoyields following vertical excitation in a minimal model of a conical intersection. We find that the geometry of the conical intersection affects the electronic character of the transition state as defined through a generalization of a committor function for a thermal barrier crossing event. Similarly, the geometry changes the mechanism of relaxation following a vertical excitation. Relaxation in models resulting from small diabatic coupling proceeds through pathways dominated by pure dephasing, while those with large diabatic coupling proceed through pathways limited by dissipation. The perspective introduced here for the nonadiabatic dynamics of open quantum systems generalizes classical notions of reactive paths to fundamentally quantum mechanical processes.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2305356

Alternate ID(s):: OSTI ID: 1894524

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 157; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (98)

Mechanism and Dynamics of Azobenzene Photoisomerization Schultz, Thomas; Quenneville, Jason; Levine, Benjamin Journal of the American Chemical Society, Vol. 125, Issue 27 https://doi.org/10.1021/ja021363x	journal	July 2003
Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation Köuppel, H.; Domcke, W.; Cederbaum, L. S. Advances in Chemical Physics https://doi.org/10.1002/9780470142813.ch2	book	January 2007
Dephasing and Dissipation in a Source-Drain Model of Light-Harvesting Systems Xiong, Shi-Jie; Chen, Lipeng; Zhao, Yang ChemPhysChem, Vol. 15, Issue 13 https://doi.org/10.1002/cphc.201402013	journal	July 2014
A note on two problems in connexion with graphs Dijkstra, E. W. Numerische Mathematik, Vol. 1, Issue 1 https://doi.org/10.1007/bf01386390	journal	December 1959
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems Heller, Eric R.; Joswig, Jan-Ole; Seifert, Gotthard Theoretical Chemistry Accounts, Vol. 140, Issue 4 https://doi.org/10.1007/s00214-021-02741-0	journal	April 2021
Dissipation and Decoherence in a Quantum Oscillator Ambegaokar, Vinay Journal of Statistical Physics, Vol. 125, Issue 5-6 https://doi.org/10.1007/s10955-005-8018-6	journal	May 2006
Large Deviations at Level 2.5 for Markovian Open Quantum Systems: Quantum Jumps and Quantum State Diffusion Carollo, Federico; Garrahan, Juan P.; Jack, Robert L. Journal of Statistical Physics, Vol. 184, Issue 1 https://doi.org/10.1007/s10955-021-02799-x	journal	July 2021
Polarity-dependent barriers and the photoisomerization dynamics of molecules in solution Hicks, J. M.; Vandersall, M. T.; Sitzmann, E. V. Chemical Physics Letters, Vol. 135, Issue 4-5 https://doi.org/10.1016/0009-2614(87)85181-3	journal	April 1987
Decoherence and dissipation of an open quantum system with a squeezed and frequency-modulated heat bath Banerjee, Subhashish Physica A: Statistical Mechanics and its Applications, Vol. 337, Issue 1-2 https://doi.org/10.1016/j.physa.2004.01.001	journal	June 2004
Quantum decoherence Schlosshauer, Maximilian Physics Reports, Vol. 831 https://doi.org/10.1016/j.physrep.2019.10.001	journal	October 2019
Ab Initio Nonadiabatic Quantum Molecular Dynamics Curchod, Basile F. E.; Martínez, Todd J. Chemical Reviews, Vol. 118, Issue 7 https://doi.org/10.1021/acs.chemrev.7b00423	journal	February 2018
Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems Dodin, Amro; Provazza, Justin; Coker, David F. Journal of Chemical Theory and Computation, Vol. 18, Issue 4 https://doi.org/10.1021/acs.jctc.1c00477	journal	March 2022
Diabatic Definition of Geometric Phase Effects Izmaylov, Artur F.; Li, Jiaru; Joubert-Doriol, Loïc Journal of Chemical Theory and Computation, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jctc.6b00760	journal	October 2016
Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping Tao, Xuecheng; Shushkov, Philip; Miller, Thomas F. The Journal of Physical Chemistry A, Vol. 123, Issue 13 https://doi.org/10.1021/acs.jpca.9b00877	journal	February 2019
Extreme Parametric Sensitivity in the Steady-State Photoisomerization of Two-Dimensional Model Rhodopsin Chuang, Chern; Brumer, Paul The Journal of Physical Chemistry Letters, Vol. 12, Issue 14 https://doi.org/10.1021/acs.jpclett.1c00577	journal	April 2021
Feynman path integral formulation of quantum mechanical transition-state theory Voth, Gregory A. The Journal of Physical Chemistry, Vol. 97, Issue 32 https://doi.org/10.1021/j100134a002	journal	August 1993
Pure dephasing of a two-level system Skinner, J. L.; Hsu, D. The Journal of Physical Chemistry, Vol. 90, Issue 21 https://doi.org/10.1021/j100412a013	journal	October 1986
Full Kinetics of CO Entry, Internal Diffusion, and Exit in Myoglobin from Transition-Path Theory Simulations Yu, Tang-Qing; Lapelosa, Mauro; Vanden-Eijnden, Eric Journal of the American Chemical Society, Vol. 137, Issue 8 https://doi.org/10.1021/ja512484q	journal	February 2015
Proton-Coupled Electron Transfer: Moving Together and Charging Forward Hammes-Schiffer, Sharon Journal of the American Chemical Society, Vol. 137, Issue 28 https://doi.org/10.1021/jacs.5b04087	journal	July 2015
Three-State Conical Intersections in Nucleic Acid Bases Matsika, Spiridoula The Journal of Physical Chemistry A, Vol. 109, Issue 33 https://doi.org/10.1021/jp0513622	journal	August 2005
Kinetic Network Study of the Diversity and Temperature Dependence of Trp-Cage Folding Pathways: Combining Transition Path Theory with Stochastic Simulations Zheng, Weihua; Gallicchio, Emilio; Deng, Nanjie The Journal of Physical Chemistry B, Vol. 115, Issue 6 https://doi.org/10.1021/jp1089596	journal	February 2011
Current Status of Transition-State Theory Truhlar, Donald G.; Garrett, Bruce C.; Klippenstein, Stephen J. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp953748q	journal	January 1996
Kinetic Pathways of Ion Pair Dissociation in Water Geissler, Phillip L.; Dellago, Christoph; Chandler, David The Journal of Physical Chemistry B, Vol. 103, Issue 18 https://doi.org/10.1021/jp984837g	journal	May 1999
Studying the Dynamics of Photochemical Reactions via Ultrafast Time-Resolved Infrared Spectroscopy of the Local Solvent Nguyen, Son C.; Lomont, Justin P.; Caplins, Benjamin W. The Journal of Physical Chemistry Letters, Vol. 5, Issue 17 https://doi.org/10.1021/jz501400t	journal	August 2014
Quantifying the nonclassicality of pure dephasing Chen, Hong-Bin; Lo, Ping-Yuan; Gneiting, Clemens Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11502-4	journal	August 2019
To catch and reverse a quantum jump mid-flight Minev, Z. K.; Mundhada, S. O.; Shankar, S. Nature, Vol. 570, Issue 7760 https://doi.org/10.1038/s41586-019-1287-z	journal	June 2019
Photoisomerization in different classes of azobenzene Bandara, H. M. Dhammika; Burdette, Shawn C. Chem. Soc. Rev., Vol. 41, Issue 5 https://doi.org/10.1039/c1cs15179g	journal	January 2012
Dissipative dynamics at conical intersections: simulations with the hierarchy equations of motion method Chen, Lipeng; Gelin, Maxim F.; Chernyak, Vladimir Y. Faraday Discussions, Vol. 194 https://doi.org/10.1039/c6fd00088f	journal	January 2016
Revisiting nuclear tunnelling in the aqueous ferrous–ferric electron transfer Fang, Wei; Zarotiadis, Rhiannon A.; Richardson, Jeremy O. Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/c9cp06841d	journal	January 2020
Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants Miller, William H. The Journal of Chemical Physics, Vol. 61, Issue 5 https://doi.org/10.1063/1.1682181	journal	September 1974
Illustration of transition path theory on a collection of simple examples Metzner, Philipp; Schütte, Christof; Vanden-Eijnden, Eric The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2335447	journal	August 2006
Decoherence and dissipation in a molecular system coupled to an environment: An application of semiclassical hybrid dynamics Goletz, Christoph-Marian; Grossmann, Frank The Journal of Chemical Physics, Vol. 130, Issue 24 https://doi.org/10.1063/1.3157162	journal	June 2009
Nonequilibrium Fermi golden rule for electronic transitions through conical intersections Izmaylov, Artur F.; Mendive–Tapia, David; Bearpark, Michael J. The Journal of Chemical Physics, Vol. 135, Issue 23 https://doi.org/10.1063/1.3667203	journal	December 2011
The stable states picture of chemical reactions. II. Rate constants for condensed and gas phase reaction models Grote, Richard F.; Hynes, James T. The Journal of Chemical Physics, Vol. 73, Issue 6 https://doi.org/10.1063/1.440485	journal	September 1980
Quantum mechanical rate constants for bimolecular reactions Miller, William H.; Schwartz, Steven D.; Tromp, John W. The Journal of Chemical Physics, Vol. 79, Issue 10 https://doi.org/10.1063/1.445581	journal	November 1983
Photoisomerization of stilbene in low viscosity solvents: Comparison of isolated and solvated molecules Courtney, S. H.; Fleming, G. R. The Journal of Chemical Physics, Vol. 83, Issue 1 https://doi.org/10.1063/1.449811	journal	July 1985
Imaginary time path integral Monte Carlo route to rate coefficients for nonadiabatic barrier crossing Wolynes, Peter G. The Journal of Chemical Physics, Vol. 87, Issue 11 https://doi.org/10.1063/1.453440	journal	December 1987
Rigorous formulation of quantum transition state theory and its dynamical corrections Voth, Gregory A.; Chandler, David; Miller, William H. The Journal of Chemical Physics, Vol. 91, Issue 12 https://doi.org/10.1063/1.457242	journal	December 1989
Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior Manthe, U.; Köppel, H. The Journal of Chemical Physics, Vol. 93, Issue 3 https://doi.org/10.1063/1.459094	journal	August 1990
Solution of the Redfield equation for the dissipative quantum dynamics of multilevel systems Pollard, W. Thomas; Friesner, Richard A. The Journal of Chemical Physics, Vol. 100, Issue 7 https://doi.org/10.1063/1.467222	journal	April 1994
The computation of electron transfer rates: The nonadiabatic instanton solution Cao, Jianshu; Minichino, Camilla; Voth, Gregory A. The Journal of Chemical Physics, Vol. 103, Issue 4 https://doi.org/10.1063/1.469762	journal	July 1995
Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events Hammes‐Schiffer, Sharon; Tully, John C. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470162	journal	November 1995
Perspective: Nonadiabatic dynamics theory Tully, John C. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757762	journal	December 2012
Ring polymer molecular dynamics with surface hopping Shushkov, Philip; Li, Richard; Tully, John C. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4766449	journal	December 2012
On the calculation of reaction rate constants in the transition path ensemble Dellago, Christoph; Bolhuis, Peter G.; Chandler, David The Journal of Chemical Physics, Vol. 110, Issue 14 https://doi.org/10.1063/1.478569	journal	April 1999
Derivation of a true ( t → 0 ₊ ) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory Hele, Timothy J. H.; Althorpe, Stuart C. The Journal of Chemical Physics, Vol. 138, Issue 8 https://doi.org/10.1063/1.4792697	journal	February 2013
Direct simulation of proton-coupled electron transfer across multiple regimes Kretchmer, Joshua S.; Miller, Thomas F. The Journal of Chemical Physics, Vol. 138, Issue 13 https://doi.org/10.1063/1.4797462	journal	April 2013
A relationship between centroid dynamics and path integral quantum transition state theory Jang, Seogjoo; Voth, Gregory A. The Journal of Chemical Physics, Vol. 112, Issue 20 https://doi.org/10.1063/1.481490	journal	May 2000
Communication: Nonadiabatic ring-polymer molecular dynamics Richardson, Jeremy O.; Thoss, Michael The Journal of Chemical Physics, Vol. 139, Issue 3 https://doi.org/10.1063/1.4816124	journal	July 2013
On the uniqueness of t → 0 ₊ quantum transition-state theory Hele, Timothy J. H.; Althorpe, Stuart C. The Journal of Chemical Physics, Vol. 139, Issue 8 https://doi.org/10.1063/1.4819077	journal	August 2013
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics Hele, Timothy J. H.; Willatt, Michael J.; Muolo, Andrea The Journal of Chemical Physics, Vol. 142, Issue 19 https://doi.org/10.1063/1.4921234	journal	May 2015
Substituent effects on dynamics at conical intersections: Allene and methyl allenes Neville, Simon P.; Wang, Yanmei; Boguslavskiy, Andrey E. The Journal of Chemical Physics, Vol. 144, Issue 1 https://doi.org/10.1063/1.4938561	journal	January 2016
Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics Tao, Xuecheng; Shushkov, Philip; Miller, Thomas F. The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.5005544	journal	March 2018
Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories Schile, Addison J.; Limmer, David T. The Journal of Chemical Physics, Vol. 149, Issue 21 https://doi.org/10.1063/1.5058281	journal	December 2018
State space distribution and dynamical flow for closed and open quantum systems Dodin, Amro; Willard, Adam P. The Journal of Chemical Physics, Vol. 151, Issue 6 https://doi.org/10.1063/1.5100736	journal	August 2019
Simulating conical intersection dynamics in the condensed phase with hybrid quantum master equations Schile, Addison J.; Limmer, David T. The Journal of Chemical Physics, Vol. 151, Issue 1 https://doi.org/10.1063/1.5106379	journal	July 2019
Nonadiabatic quantum transition-state theory in the golden-rule limit. II. Overcoming the pitfalls of the saddle-point and semiclassical approximations Fang, Wei; Thapa, Manish J.; Richardson, Jeremy O. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5131092	journal	December 2019
Multistate ring polymer instantons and nonadiabatic reaction rates Ranya, Srinath; Ananth, Nandini The Journal of Chemical Physics, Vol. 152, Issue 11 https://doi.org/10.1063/1.5132807	journal	March 2020
Instanton formulation of Fermi’s golden rule in the Marcus inverted regime Heller, Eric R.; Richardson, Jeremy O. The Journal of Chemical Physics, Vol. 152, Issue 3 https://doi.org/10.1063/1.5137823	journal	January 2020
An analysis of isomorphic RPMD in the golden rule limit Lawrence, Joseph E.; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5138913	journal	December 2019
A general non-adiabatic quantum instanton approximation Lawrence, Joseph E.; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 152, Issue 20 https://doi.org/10.1063/5.0009109	journal	May 2020
An improved path-integral method for golden-rule rates Lawrence, Joseph E.; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 153, Issue 15 https://doi.org/10.1063/5.0022535	journal	October 2020
Nearly reducible finite Markov chains: Theory and algorithms Sharpe, Daniel J.; Wales, David J. The Journal of Chemical Physics, Vol. 155, Issue 14 https://doi.org/10.1063/5.0060978	journal	October 2021
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications Litman, Y.; Pós, E. S.; Box, C. L. The Journal of Chemical Physics, Vol. 156, Issue 19 https://doi.org/10.1063/5.0088400	journal	May 2022
Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex Lan, Z.; Frutos, L. M.; Sobolewski, A. L. Proceedings of the National Academy of Sciences, Vol. 105, Issue 35 https://doi.org/10.1073/pnas.0801062105	journal	July 2008
Constructing the equilibrium ensemble of folding pathways from short off-equilibrium simulations Noé, Frank; Schütte, Christof; Vanden-Eijnden, Eric Proceedings of the National Academy of Sciences, Vol. 106, Issue 45 https://doi.org/10.1073/pnas.0905466106	journal	November 2009
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J. Proceedings of the National Academy of Sciences, Vol. 107, Issue 50 https://doi.org/10.1073/pnas.1014982107	journal	November 2010
Transition path theory analysis of c-Src kinase activation Meng, Yilin; Shukla, Diwakar; Pande, Vijay S. Proceedings of the National Academy of Sciences, Vol. 113, Issue 33 https://doi.org/10.1073/pnas.1602790113	journal	August 2016
Non-adiabaticity: the importance of conical intersections Zhu, Xiaolei; Yarkony, David R. Molecular Physics, Vol. 114, Issue 13 https://doi.org/10.1080/00268976.2016.1170218	journal	May 2016
Quantum-classical crossover of the transition rate in the damped double well Gillan, M. J. Journal of Physics C: Solid State Physics, Vol. 20, Issue 24 https://doi.org/10.1088/0022-3719/20/24/005	journal	August 1987
Initial Recombination of Ions Onsager, L. Physical Review, Vol. 54, Issue 8 https://doi.org/10.1103/physrev.54.554	journal	October 1938
Fundamental limitations on photoisomerization from thermodynamic resource theories Yunger Halpern, Nicole; Limmer, David T. Physical Review A, Vol. 101, Issue 4 https://doi.org/10.1103/physreva.101.042116	journal	April 2020
Maintaining coherence in quantum computers Unruh, W. G. Physical Review A, Vol. 51, Issue 2 https://doi.org/10.1103/physreva.51.992	journal	February 1995
Reducing decoherence in quantum-computer memory with all quantum bits coupling to the same environment Duan, Lu-Ming; Guo, Guang-Can Physical Review A, Vol. 57, Issue 2 https://doi.org/10.1103/physreva.57.737	journal	February 1998
Decoherence of quantum registers Reina, John H.; Quiroga, Luis; Johnson, Neil F. Physical Review A, Vol. 65, Issue 3 https://doi.org/10.1103/physreva.65.032326	journal	March 2002
Internal consistency of fault-tolerant quantum error correction in light of rigorous derivations of the quantum Markovian limit Alicki, Robert; Lidar, Daniel A.; Zanardi, Paolo Physical Review A, Vol. 73, Issue 5 https://doi.org/10.1103/physreva.73.052311	journal	May 2006
Decoherence and dissipation of a quantum harmonic oscillator coupled to two-level systems Schlosshauer, Maximilian; Hines, A. P.; Milburn, G. J. Physical Review A, Vol. 77, Issue 2 https://doi.org/10.1103/physreva.77.022111	journal	February 2008
Influence of pure dephasing on emission spectra from single photon sources Naesby, A.; Suhr, T.; Kristensen, P. T. Physical Review A, Vol. 78, Issue 4 https://doi.org/10.1103/physreva.78.045802	journal	October 2008
Derivation of Markovian master equations for spatially correlated decoherence Jeske, Jan; Cole, Jared H. Physical Review A, Vol. 87, Issue 5 https://doi.org/10.1103/physreva.87.052138	journal	May 2013
Catching and reversing quantum jumps and thermodynamics of quantum trajectories Garrahan, Juan P.; Guţă, Mădălin Physical Review A, Vol. 98, Issue 5 https://doi.org/10.1103/physreva.98.052137	journal	November 2018
Quantum tunneling in the presence of an arbitrary linear dissipation mechanism Leggett, A. J. Physical Review B, Vol. 30, Issue 3 https://doi.org/10.1103/physrevb.30.1208	journal	August 1984
Pure-State Quantum Trajectories for General Non-Markovian Systems Do Not Exist Wiseman, Howard M.; Gambetta, J. M. Physical Review Letters, Vol. 101, Issue 14 https://doi.org/10.1103/physrevlett.101.140401	journal	September 2008
Splitting Probabilities as a Test of Reaction Coordinate Choice in Single-Molecule Experiments Chodera, John D.; Pande, Vijay S. Physical Review Letters, Vol. 107, Issue 9 https://doi.org/10.1103/physrevlett.107.098102	journal	August 2011
Geometric Phase Effects in Dynamics Near Conical Intersections: Symmetry Breaking and Spatial Localization Ryabinkin, Ilya G.; Izmaylov, Artur F. Physical Review Letters, Vol. 111, Issue 22 https://doi.org/10.1103/physrevlett.111.220406	journal	November 2013
Unraveling the Large Deviation Statistics of Markovian Open Quantum Systems Carollo, Federico; Jack, Robert L.; Garrahan, Juan P. Physical Review Letters, Vol. 122, Issue 13 https://doi.org/10.1103/physrevlett.122.130605	journal	April 2019
Distinguishing between Quantum and Classical Markovian Dephasing Dissipation Seif, Alireza; Wang, Yu-Xin; Clerk, Aashish A. Physical Review Letters, Vol. 128, Issue 7 https://doi.org/10.1103/physrevlett.128.070402	journal	February 2022
Quantum Theory of Activated Events in Condensed Phases Wolynes, Peter G. Physical Review Letters, Vol. 47, Issue 13 https://doi.org/10.1103/physrevlett.47.968	journal	September 1981
Quantum simulation of hydrogen in metals Gillan, M. J. Physical Review Letters, Vol. 58, Issue 6 https://doi.org/10.1103/physrevlett.58.563	journal	February 1987
Response theory for nonequilibrium steady states of open quantum systems Levy, Amikam; Rabani, Eran; Limmer, David T. Physical Review Research, Vol. 3, Issue 2 https://doi.org/10.1103/physrevresearch.3.023252	journal	June 2021
Reaction-rate theory: fifty years after Kramers Hänggi, Peter; Talkner, Peter; Borkovec, Michal Reviews of Modern Physics, Vol. 62, Issue 2 https://doi.org/10.1103/revmodphys.62.251	journal	April 1990
The quantum-jump approach to dissipative dynamics in quantum optics Plenio, M. B.; Knight, P. L. Reviews of Modern Physics, Vol. 70, Issue 1 https://doi.org/10.1103/revmodphys.70.101	journal	January 1998
Reaction Coordinates and Mechanistic Hypothesis Tests Peters, Baron Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112215	journal	May 2016
Exploring Energy Landscapes Wales, David J. Annual Review of Physical Chemistry, Vol. 69, Issue 1 https://doi.org/10.1146/annurev-physchem-050317-021219	journal	April 2018
Dynamics at Conical Intersections Schuurman, Michael S.; Stolow, Albert Annual Review of Physical Chemistry, Vol. 69, Issue 1 https://doi.org/10.1146/annurev-physchem-052516-050721	journal	April 2018
Transition-Path Theory and Path-Finding Algorithms for the Study of Rare Events E., Weinan; Vanden-Eijnden, Eric Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.040808.090412	journal	March 2010
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark Bolhuis, Peter G.; Chandler, David; Dellago, Christoph Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.082301.113146	journal	October 2002
BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection Worth, Graham A.; Cederbaum, Lorenz S. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094335	journal	June 2004
Isomerization Through Conical Intersections Levine, Benjamin G.; Martínez, Todd J. Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.57.032905.104612	journal	May 2007

Similar Records

Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories

Journal Article · Thu Dec 06 23:00:00 EST 2018 · Journal of Chemical Physics · OSTI ID:1543895

Simulating conical intersection dynamics in the condensed phase with hybrid quantum master equations

Journal Article · Wed Jul 03 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1577599

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Density-matrix
Diabatic states
Markov processes
Potential energy surfaces
Quantum chemical dynamics
Quantum fluctuations
Quantum mechanical systems and processes
Reaction rate constants
Stochastic processes
Transition state

Nonadiabatic transition paths from quantum jump trajectories

Citation Formats

References (98)

Similar Records

Related Subjects