Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

White, Alexander J.; Gorshkov, Vyacheslav N.; Wang, Ruixi; Tretiak, Sergei; Mozyrsky, Dmitry

doi:10.1063/1.4900988

Title: Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

Journal Article · Mon Nov 10 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4900988· OSTI ID:1224290

^[1]; Gorshkov, Vyacheslav N. ^[2]; Wang, Ruixi ^[3]; Tretiak, Sergei ^[4]; Mozyrsky, Dmitry ^[5]

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, Center for Nonlinear Studies (CNLS), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, National Technical University of Ukraine, Kiev 03056, Ukraine
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, Michigan 48202, USA
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, Center for Nonlinear Studies (CNLS), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, Center for Integrated Nanotechnologies (CINT), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52- 06NA25396

OSTI ID:: 1224290

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 141 Journal Issue: 18; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 13 works

Citation information provided by
Web of Science

References (77)

Spin-conserving carrier recombination in conjugated polymers Reufer, Martin; Walter, Manfred J.; Lagoudakis, Pavlos G. Nature Materials, Vol. 4, Issue 4 https://doi.org/10.1038/nmat1354	journal	March 2005
Conformationally Controlled Chemistry: Excited-State Dynamics Dictate Ground-State Reaction Kim, M. H.; Shen, L.; Tao, H. Science, Vol. 315, Issue 5818 https://doi.org/10.1126/science.1136453	journal	March 2007
Basics of Surface Hopping in Mixed Quantum/Classical Simulations Drukker, Karen Journal of Computational Physics, Vol. 153, Issue 2 https://doi.org/10.1006/jcph.1999.6287	journal	August 1999
A classical analog for electronic degrees of freedom in nonadiabatic collision processes Meyera), Hans‐Dieter; Miller, William H. The Journal of Chemical Physics, Vol. 70, Issue 7 https://doi.org/10.1063/1.437910	journal	April 1979
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories Zhu, Chaoyuan; Nangia, Shikha; Jasper, Ahren W. The Journal of Chemical Physics, Vol. 121, Issue 16 https://doi.org/10.1063/1.1793991	journal	January 2004
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400641n	journal	October 2013
Femtosecond Fluorescence and Intersystem Crossing in Rhenium(I) Carbonyl−Bipyridine Complexes Cannizzo, Andrea; Blanco-Rodríguez, Ana Maria; El Nahhas, Amal Journal of the American Chemical Society, Vol. 130, Issue 28 https://doi.org/10.1021/ja710763w	journal	June 2008
Time-Dependent Density-Functional Theory Ullrich, Carsten A. https://doi.org/10.1093/acprof:oso/9780199563029.001.0001	book	December 2011
The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects Schapiro, Igor; Ryazantsev, Mikhail Nikolaevich; Frutos, Luis Manuel Journal of the American Chemical Society, Vol. 133, Issue 10 https://doi.org/10.1021/ja1056196	journal	March 2011
Roaming Dissociation of Ethyl Radicals Matsugi, Akira The Journal of Physical Chemistry Letters, Vol. 4, Issue 24 https://doi.org/10.1021/jz4024018	journal	December 2013
Vibronic Quantum Effects in Fluorescence and Photochemistry. Competition between Vibrational Relaxation and Photochemistry and Consequences for Photochemical Control Becker, Ralph S.; Pelliccioli, Anna Paola; Romani, Aldo Journal of the American Chemical Society, Vol. 121, Issue 10 https://doi.org/10.1021/ja982933p	journal	March 1999
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Craig, Colleen F.; Duncan, Walter R.; Prezhdo, Oleg V. Physical Review Letters, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevLett.95.163001	journal	October 2005
Augmented Ehrenfest dynamics yields a rate for surface hopping Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 132, Issue 13 https://doi.org/10.1063/1.3314248	journal	April 2010
Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored Landry, Brian R.; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 135, Issue 19 https://doi.org/10.1063/1.3663870	journal	November 2011
The role of electronic symmetry in charge-transfer-to-solvent reactions: Quantum nonadiabatic computer simulation of photoexcited sodium anions Smallwood, C. Jay; Bosma, Wayne B.; Larsen, Ross E. The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1618733	journal	December 2003
Decoherence-induced surface hopping Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757100	journal	December 2012
Insights for Light-Driven Molecular Devices from Ab Initio Multiple Spawning Excited-State Dynamics of Organic and Biological Chromophores Martínez, Todd J. Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar040202q	journal	February 2006
Time-Dependent Semiclassical Scattering Theory. I. Potential Scattering Pechukas, Philip Physical Review, Vol. 181, Issue 1 https://doi.org/10.1103/PhysRev.181.166	journal	May 1969
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
Semiclassical Description of Nonadiabatic Quantum Dynamics Stock, Gerhard; Thoss, Michael Physical Review Letters, Vol. 78, Issue 4 https://doi.org/10.1103/PhysRevLett.78.578	journal	January 1997
Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir The Journal of Chemical Physics, Vol. 136, Issue 5 https://doi.org/10.1063/1.3680565	journal	February 2012
Mixed quantum-classical surface hopping dynamics Nielsen, Steve; Kapral, Raymond; Ciccotti, Giovanni The Journal of Chemical Physics, Vol. 112, Issue 15 https://doi.org/10.1063/1.481225	journal	April 2000
Mixing quantum and classical mechanics Prezhdo, Oleg V.; Kisil, Vladimir V. Physical Review A, Vol. 56, Issue 1 https://doi.org/10.1103/PhysRevA.56.162	journal	July 1997
Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir The Journal of Physical Chemistry B, Vol. 115, Issue 18 https://doi.org/10.1021/jp109522g	journal	May 2011
Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solution Hsieh, Chang-Yu; Kapral, Raymond The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4736841	journal	December 2012
T IME -D EPENDENT Q UANTUM M ETHODS FOR L ARGE S YSTEMS Makri, Nancy Annual Review of Physical Chemistry, Vol. 50, Issue 1 https://doi.org/10.1146/annurev.physchem.50.1.167	journal	October 1999
Mean-trajectory approximation for charge- and energy-transfer processes at surfaces Sawada, Shin-Ichi; Nitzan, Abraham; Metiu, Horia Physical Review B, Vol. 32, Issue 2 https://doi.org/10.1103/PhysRevB.32.851	journal	July 1985
Ab Initio Based Surface-Hopping Dynamics Study on Ultrafast Internal Conversion in Cyclopropanone Cui, Ganglong; Fang, Weihai The Journal of Physical Chemistry A, Vol. 115, Issue 9 https://doi.org/10.1021/jp110632g	journal	March 2011
Coherence Dynamics in Photosynthesis: Protein Protection of Excitonic Coherence Lee, H.; Cheng, Y. -C.; Fleming, G. R. Science, Vol. 316, Issue 5830 https://doi.org/10.1126/science.1142188	journal	June 2007
Electronically nonadiabatic trajectories: Continuous surface switching II Hack, Michael D.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 114, Issue 7 https://doi.org/10.1063/1.1342224	journal	February 2001
Stationary phase Monte Carlo methods: An exact formulation Doll, J. D.; Freeman, D. L.; Gillan, M. J. Chemical Physics Letters, Vol. 143, Issue 3 https://doi.org/10.1016/0009-2614(88)87380-9	journal	January 1988
Non-adiabatic and intersystem crossing dynamics in SO ₂ . II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations Mai, Sebastian; Marquetand, Philipp; González, Leticia The Journal of Chemical Physics, Vol. 140, Issue 20 https://doi.org/10.1063/1.4875036	journal	May 2014
Relationship between Quantum Decoherence Times and Solvation Dynamics in Condensed Phase Chemical Systems Prezhdo, Oleg V.; Rossky, Peter J. Physical Review Letters, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevLett.81.5294	journal	December 1998
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C ₆₀ Interface Akimov, Alexey V.; Prezhdo, Oleg V. Journal of the American Chemical Society, Vol. 136, Issue 4 https://doi.org/10.1021/ja411800n	journal	January 2014
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes Bittner, Eric R.; Rossky, Peter J. The Journal of Chemical Physics, Vol. 103, Issue 18 https://doi.org/10.1063/1.470177	journal	November 1995
Stationary phase surface hopping for nonadiabatic dynamics: Two‐state systems Webster, Frank; Wang, E. T.; Rossky, P. J. The Journal of Chemical Physics, Vol. 100, Issue 7 https://doi.org/10.1063/1.467204	journal	April 1994
Mixed quantum-classical dynamics Kapral, Raymond; Ciccotti, Giovanni The Journal of Chemical Physics, Vol. 110, Issue 18 https://doi.org/10.1063/1.478811	journal	May 1999
Direct observation of the femtosecond excited-state cis-trans isomerization in bacteriorhodopsin Mathies, R.; Brito Cruz, C.; Pollard, W. Science, Vol. 240, Issue 4853 https://doi.org/10.1126/science.3363359	journal	May 1988
Femtosecond torsional relaxation Clark, J.; Nelson, T.; Tretiak, S. Nature Physics, Vol. 8, Issue 3 https://doi.org/10.1038/nphys2210	journal	February 2012
Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3144	journal	July 2013
Contemporary Issues in Electron Transfer Research Barbara, Paul F.; Meyer, Thomas J.; Ratner, Mark A. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp9605663	journal	January 1996
Achieving partial decoherence in surface hopping through phase correction Shenvi, Neil; Yang, Weitao The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4746407	journal	December 2012
Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor Kazaryan, Andranik; Lan, Zhenggang; Schäfer, Lars V. Journal of Chemical Theory and Computation, Vol. 7, Issue 7 https://doi.org/10.1021/ct200199w	journal	June 2011
Time‐dependent approach to semiclassical dynamics Heller, Eric J. The Journal of Chemical Physics, Vol. 62, Issue 4 https://doi.org/10.1063/1.430620	journal	February 1975
Time-Dependent Semiclassical Scattering Theory. II. Atomic Collisions Pechukas, Philip Physical Review, Vol. 181, Issue 1 https://doi.org/10.1103/PhysRev.181.174	journal	May 1969
Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation Kilina, Svetlana V.; Kilin, Dmitri S.; Prezhdo, Oleg V. ACS Nano, Vol. 3, Issue 1 https://doi.org/10.1021/nn800674n	journal	December 2008
Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory Tapavicza, Enrico; Tavernelli, Ivano; Rothlisberger, Ursula Physical Review Letters, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevLett.98.023001	journal	January 2007
Improvement of the Internal Consistency in Trajectory Surface Hopping Fang, Jian-Yun; Hammes-Schiffer, Sharon The Journal of Physical Chemistry A, Vol. 103, Issue 47 https://doi.org/10.1021/jp991602b	journal	November 1999
Adiabatic and nonadiabatic dissociation of ethyl radical Hostettler, Jonas M.; Bach, Andreas; Chen, Peter The Journal of Chemical Physics, Vol. 130, Issue 3 https://doi.org/10.1063/1.3058588	journal	January 2009
A new approach to decoherence and momentum rescaling in the surface hopping algorithm Subotnik, Joseph E.; Shenvi, Neil The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3506779	journal	January 2011
Semiclassical physics and quantum fluctuations Boucher, Wayne; Traschen, Jennie Physical Review D, Vol. 37, Issue 12 https://doi.org/10.1103/PhysRevD.37.3522	journal	June 1988
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics Wang, Linjun; Trivedi, Dhara; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct5003835	journal	June 2014
Fewest-Switches Surface Hopping and Decoherence in Multiple Dimensions Subotnik, Joseph E. The Journal of Physical Chemistry A, Vol. 115, Issue 44 https://doi.org/10.1021/jp206557h	journal	November 2011
Nonadiabatic semiclassical scattering. I. Analysis of generalized surface hopping procedures Herman, Michael F. The Journal of Chemical Physics, Vol. 81, Issue 2 https://doi.org/10.1063/1.447708	journal	July 1984
Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence Bedard-Hearn, Michael J.; Larsen, Ross E.; Schwartz, Benjamin J. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2131056	journal	December 2005
Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics Volobuev, Yuri L.; Hack, Michael D.; Topaler, Maria S. The Journal of Chemical Physics, Vol. 112, Issue 22 https://doi.org/10.1063/1.481609	journal	June 2000
Optical Excitations in Organic Dendrimers Investigated by Time-Resolved and Nonlinear Optical Spectroscopy Goodson, T. G. Accounts of Chemical Research, Vol. 38, Issue 2 https://doi.org/10.1021/ar020247w	journal	February 2005
Monte carlo integration with oscillatory integrands: implications for feynman path integration in real time Makri, Nancy; Miller, William H. Chemical Physics Letters, Vol. 139, Issue 1 https://doi.org/10.1016/0009-2614(87)80142-2	journal	August 1987
Coherent Intrachain Energy Migration in a Conjugated Polymer at Room Temperature Collini, E.; Scholes, G. D. Science, Vol. 323, Issue 5912 https://doi.org/10.1126/science.1164016	journal	January 2009
Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation? Subotnik, Joseph E.; Shenvi, Neil The Journal of Chemical Physics, Vol. 134, Issue 24 https://doi.org/10.1063/1.3603448	journal	June 2011
Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics Shenvi, Neil; Subotnik, Joseph E.; Yang, Weitao The Journal of Chemical Physics, Vol. 134, Issue 14 https://doi.org/10.1063/1.3575588	journal	April 2011
Improving the Efficiency of Monte Carlo Surface Hopping Calculations Herman, Michael F. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp501139s	journal	March 2014
Non-Born–Oppenheimer trajectories with self-consistent decay of mixing Zhu, Chaoyuan; Jasper, Ahren W.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 120, Issue 12 https://doi.org/10.1063/1.1648306	journal	March 2004
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations Schwartz, Benjamin J.; Bittner, Eric R.; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 104, Issue 15 https://doi.org/10.1063/1.471326	journal	April 1996
Efficient bulk heterojunction photovoltaic cells using small-molecular-weight organic thin films Peumans, Peter; Uchida, Soichi; Forrest, Stephen R. Nature, Vol. 425, Issue 6954 https://doi.org/10.1038/nature01949	journal	September 2003
Trotter-Based Simulation of Quantum-Classical Dynamics ^† Mac Kernan, Dónal; Ciccotti, Giovanni; Kapral, Raymond The Journal of Physical Chemistry B, Vol. 112, Issue 2 https://doi.org/10.1021/jp0761416	journal	January 2008
Nonadiabatic Ensemble Simulations of cis- Stilbene and cis -Azobenzene Photoisomerization Neukirch, Amanda J.; Shamberger, Logan C.; Abad, Enrique Journal of Chemical Theory and Computation, Vol. 10, Issue 1 https://doi.org/10.1021/ct4009816	journal	November 2013
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
ON THE THEORY OF OXIDATION—REDUCTION REACTIONS INVOLVING ELECTRON TRANSFER. V. COMPARISON AND PROPERTIES OF ELECTROCHEMICAL AND CHEMICAL RATE CONSTANTS ¹ Marcus, R. A. The Journal of Physical Chemistry, Vol. 67, Issue 4 https://doi.org/10.1021/j100798a033	journal	April 1963
Beyond Born-Oppenheimer Baer, Michael John Wiley & Sons, Inc. https://doi.org/10.1002/0471780081	book	January 2006
Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems Baer, Michael Physics Reports, Vol. 358, Issue 2 https://doi.org/10.1016/S0370-1573(01)00052-7	journal	February 2002
Progress in the Theory of Mixed Quantum-Classical Dynamics Kapral, Raymond Annual Review of Physical Chemistry, Vol. 57, Issue 1 https://doi.org/10.1146/annurev.physchem.57.032905.104702	journal	May 2006
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics: Newton-X Barbatti, Mario; Ruckenbauer, Matthias; Plasser, Felix Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1158	journal	June 2013
Coherent ultrafast charge transfer in an organic photovoltaic blend Falke, S. M.; Rozzi, C. A.; Brida, D. Science, Vol. 344, Issue 6187 https://doi.org/10.1126/science.1249771	journal	May 2014
Semiclassical-limit molecular dynamics on multiple electronic surfaces Martens, Craig C.; Fang, Jian-Yun The Journal of Chemical Physics, Vol. 106, Issue 12 https://doi.org/10.1063/1.473541	journal	March 1997
Analysis and extension of some recently proposed classical models for electronic degrees of freedom Meyer, Hans‐Dieter; Miller, William H. The Journal of Chemical Physics, Vol. 72, Issue 4 https://doi.org/10.1063/1.439462	journal	February 1980

Similar Records

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

Journal Article · Fri Nov 14 00:00:00 EST 2014 · Journal of Chemical Physics · OSTI ID:1224290

White, Alexander J.; Gorshkov, Vyacheslav N.; Wang, Ruixi; +2 more

Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules

Journal Article · Thu Jul 18 00:00:00 EDT 2013 · Nature Communications · OSTI ID:1224290

Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry

Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

Journal Article · Tue Jul 07 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1224290

White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; +1 more

Title: Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

Citation Formats

References (77)

Similar Records

Related Subjects