Current-Induced Forces for Nonadiabatic Molecular Dynamics

Chen, Feng; Miwa, Kuniyuki; Galperin, Michael

doi:10.1021/acs.jpca.8b09251

Title: Current-Induced Forces for Nonadiabatic Molecular Dynamics

Journal Article · 23 October 2018 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.8b09251 · OSTI ID:1507147

Chen, Feng ^[1]; Miwa, Kuniyuki ^[2];

^[2]

Univ. of California, San Diego, CA (United States). Dept. of Physics; University of California, San Diego
Univ. of California, San Diego, CA (United States). Dept. of Chemistry & Biochemistry

We present general first-principles derivation of the expression for current-induced forces. The expression is applicable in nonequilibrium molecular systems with arbitrary intramolecular interactions and for any electron-nuclei coupling. It provides a controlled consistent way to account for quantum effects of nuclear motion around a classical trajectory, accounts for electronic non-Markov character of the friction tensor, and suggests a method for treatment beyond strictly adiabatic approximation. Lastly, we show the connection of the expression with previous studies and discuss effective ways to evaluate the friction tensor.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0018201

OSTI ID:: 1507147

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 3 Vol. 123; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (45)

On a quasiclassical Langevin equation Schmid, Albert Journal of Low Temperature Physics, Vol. 49, Issue 5-6 https://doi.org/10.1007/BF00681904	journal	December 1982
The theory of a general quantum system interacting with a linear dissipative system Feynman, R. P.; Vernon, F. L. Annals of Physics, Vol. 24 https://doi.org/10.1016/0003-4916(63)90068-X	journal	October 1963
Photo-induced 1,3-cyclohexadiene ring opening reaction: Ab initio on-the-fly nonadiabatic molecular dynamics simulation Lei, Yibo; Wu, Huiyu; Zheng, Xiaolei Journal of Photochemistry and Photobiology A: Chemistry, Vol. 317 https://doi.org/10.1016/j.jphotochem.2015.10.025	journal	February 2016
Condensed Matter Field Theory Altland, Alexander; Simons, Ben D. https://doi.org/10.1017/CBO9780511789984	book	August 2010
Field Theory of Non-Equilibrium Systems Kamenev, Alex https://doi.org/10.1017/CBO9781139003667	book	January 2011
Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra Petit, Andrew S.; Subotnik, Joseph E. Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00510	journal	August 2015
Nonadiabatic Dynamics May Be Probed through Electronic Coherence in Time-Resolved Photoelectron Spectroscopy Bennett, Kochise; Kowalewski, Markus; Mukamel, Shaul Journal of Chemical Theory and Computation, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jctc.5b00824	journal	January 2016
Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore Liu, Xiang-Yang; Chang, Xue-Ping; Xia, Shu-Hua Journal of Chemical Theory and Computation, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jctc.5b00894	journal	January 2016
NO Vibrational Energy Transfer on a Metal Surface: Still a Challenge to First-Principles Theory Krüger, Bastian C.; Bartels, Nils; Bartels, Christof The Journal of Physical Chemistry C, Vol. 119, Issue 6 https://doi.org/10.1021/acs.jpcc.5b00388	journal	January 2015
A Surface Hopping View of Electrochemistry: Non-Equilibrium Electronic Transport through an Ionic Solution with a Classical Master Equation Ouyang, Wenjun; Saven, Jeffery G.; Subotnik, Joseph E. The Journal of Physical Chemistry C, Vol. 119, Issue 36 https://doi.org/10.1021/acs.jpcc.5b06655	journal	August 2015
Nuclear Dynamics at Molecule–Metal Interfaces: A Pseudoparticle Perspective Galperin, Michael; Nitzan, Abraham The Journal of Physical Chemistry Letters, Vol. 6, Issue 24 https://doi.org/10.1021/acs.jpclett.5b02331	journal	November 2015
Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency Nikiforov, Alexander; Gamez, Jose A.; Thiel, Walter The Journal of Physical Chemistry Letters, Vol. 7, Issue 1 https://doi.org/10.1021/acs.jpclett.5b02575	journal	December 2015
Electron–Hole Pair Effects in Polyatomic Dissociative Chemisorption: Water on Ni(111) Jiang, Bin; Alducin, Maite; Guo, Hua The Journal of Physical Chemistry Letters, Vol. 7, Issue 2 https://doi.org/10.1021/acs.jpclett.5b02737	journal	January 2016
Nonradiative Relaxation of Photoexcited Black Phosphorus Is Reduced by Stacking with MoS ₂ : A Time Domain ab Initio Study Long, Run; Guo, Meng; Liu, Lihong The Journal of Physical Chemistry Letters, Vol. 7, Issue 10 https://doi.org/10.1021/acs.jpclett.6b00757	journal	May 2016
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E. Accounts of Chemical Research, Vol. 47, Issue 4 https://doi.org/10.1021/ar400263p	journal	February 2014
Nonequilibrium Atomic Limit for Transport and Optical Response of Molecular Junctions White, Alexander J.; Ochoa, Maicol A.; Galperin, Michael The Journal of Physical Chemistry C, Vol. 118, Issue 21 https://doi.org/10.1021/jp500880j	journal	April 2014
Can Surface Hopping sans Decoherence Recover Marcus Theory? Understanding the Role of Friction in a Surface Hopping View of Electron Transfer Falk, Martin J.; Landry, Brian R.; Subotnik, Joseph E. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp5011346	journal	May 2014
Towards Noise Simulation in Interacting Nonequilibrium Systems Strongly Coupled to Baths Miwa, Kuniyuki; Chen, Feng; Galperin, Michael Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-09060-0	journal	August 2017
Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation Xu, Chao; Yu, Le; Zhu, Chaoyuan Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep26768	journal	May 2016
Mixed quantum-classical dynamics for charge transport in organics Wang, Linjun; Prezhdo, Oleg V.; Beljonne, David Physical Chemistry Chemical Physics, Vol. 17, Issue 19 https://doi.org/10.1039/C5CP00485C	journal	January 2015
Photonics and spectroscopy in nanojunctions: a theoretical insight Galperin, Michael Chemical Society Reviews, Vol. 46, Issue 13 https://doi.org/10.1039/C7CS00067G	journal	January 2017
Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and electron thermostats Shenvi, Neil; Tully, John C. Faraday Discussions, Vol. 157 https://doi.org/10.1039/c2fd20032e	journal	January 2012
Molecular dynamics with electronic frictions Head‐Gordon, Martin; Tully, John C. The Journal of Chemical Physics, Vol. 103, Issue 23 https://doi.org/10.1063/1.469915	journal	December 1995
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
How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory Petit, Andrew S.; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 141, Issue 1 https://doi.org/10.1063/1.4884945	journal	July 2014
Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories Petit, Andrew S.; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 141, Issue 15 https://doi.org/10.1063/1.4897258	journal	October 2014
Frictional effects near a metal surface Dou, Wenjie; Nitzan, Abraham; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 143, Issue 5 https://doi.org/10.1063/1.4927237	journal	August 2015
Phase-only laser control in the weak-field limit: Two-pulse control of IBr photofragmentation revisited Tiwari, Ashwani K.; Henriksen, Niels E. The Journal of Chemical Physics, Vol. 144, Issue 1 https://doi.org/10.1063/1.4939247	journal	January 2016
Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule Ohmura, Satoshi; Tsuruta, Kenji; Shimojo, Fuyuki AIP Advances, Vol. 6, Issue 1 https://doi.org/10.1063/1.4939848	journal	January 2016
A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states Dou, Wenjie; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 145, Issue 5 https://doi.org/10.1063/1.4959604	journal	August 2016
Nonequilibrium diagrammatic technique for Hubbard Green functions Chen, Feng; Ochoa, Maicol A.; Galperin, Michael The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4965825	journal	March 2017
Electronically driven adsorbate excitation mechanism in femtosecond-pulse laser desorption Brandbyge, Mads; Hedegård, Per; Heinz, T. F. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.6042	journal	August 1995
Current-induced atomic dynamics, instabilities, and Raman signals: Quasiclassical Langevin equation approach Lü, Jing-Tao; Brandbyge, Mads; Hedegård, Per Physical Review B, Vol. 85, Issue 24 https://doi.org/10.1103/PhysRevB.85.245444	journal	June 2012
Scattering theory of adiabatic reaction forces due to out-of-equilibrium quantum environments Thomas, Mark; Karzig, Torsten; Kusminskiy, Silvia Viola Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195419	journal	November 2012
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation Maurer, Reinhard J.; Askerka, Mikhail; Batista, Victor S. Physical Review B, Vol. 94, Issue 11 https://doi.org/10.1103/PhysRevB.94.115432	journal	September 2016
Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon–Tully model at equilibrium Dou, Wenjie; Subotnik, Joseph E. Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/PhysRevB.96.104305	journal	September 2017
Nonadiabatic dynamics of electrons and atoms under nonequilibrium conditions Kantorovich, L. Physical Review B, Vol. 98, Issue 1 https://doi.org/10.1103/PhysRevB.98.014307	journal	July 2018
Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions Hopjan, M.; Stefanucci, G.; Perfetto, E. Physical Review B, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevB.98.041405	journal	July 2018
Scattering Theory of Current-Induced Forces in Mesoscopic Systems Bode, Niels; Kusminskiy, Silvia Viola; Egger, Reinhold Physical Review Letters, Vol. 107, Issue 3 https://doi.org/10.1103/PhysRevLett.107.036804	journal	July 2011
Adiabatic Quantum Motors Bustos-Marún, Raúl; Refael, Gil; von Oppen, Felix Physical Review Letters, Vol. 111, Issue 6 https://doi.org/10.1103/PhysRevLett.111.060802	journal	August 2013
Current-Induced Forces and Hot Spots in Biased Nanojunctions Lü, Jing-Tao; Christensen, Rasmus B.; Wang, Jian-Sheng Physical Review Letters, Vol. 114, Issue 9 https://doi.org/10.1103/PhysRevLett.114.096801	journal	March 2015
Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces Askerka, Mikhail; Maurer, Reinhard J.; Batista, Victor S. Physical Review Letters, Vol. 116, Issue 21 https://doi.org/10.1103/PhysRevLett.116.217601	journal	May 2016
Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions Dou, Wenjie; Miao, Gaohan; Subotnik, Joseph E. Physical Review Letters, Vol. 119, Issue 4 https://doi.org/10.1103/PhysRevLett.119.046001	journal	July 2017
Semiclassical Path Integral Dynamics: Photosynthetic Energy Transfer with Realistic Environment Interactions Lee, Mi Kyung; Huo, Pengfei; Coker, David F. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112252	journal	May 2016
Current-induced forces in mesoscopic systems: A scattering-matrix approach Bode, Niels; Kusminskiy, Silvia Viola; Egger, Reinhold Beilstein Journal of Nanotechnology, Vol. 3 https://doi.org/10.3762/bjnano.3.15	journal	January 2012

Cited By (5)

A practical ansatz for evaluating the electronic friction tensor accurately, efficiently, and in a nearly black-box format Jin, Zuxin; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 150, Issue 16 https://doi.org/10.1063/1.5085683	journal	April 2019
Electronic friction in interacting systems Chen, Feng; Miwa, Kuniyuki; Galperin, Michael The Journal of Chemical Physics, Vol. 150, Issue 17 https://doi.org/10.1063/1.5095425	journal	May 2019
Thermodynamics and Steady State of Quantum Motors and Pumps Far from Equilibrium Bustos-Marún, Raúl A.; Calvo, Hernán L. Entropy, Vol. 21, Issue 9 https://doi.org/10.3390/e21090824	journal	August 2019
Electronic friction in interacting systems Chen, Feng; Miwa, Kuniyuki; Galperin, Michael arXiv https://doi.org/10.48550/arxiv.1904.06781	text	January 2019
Thermodynamics and steady state of quantum motors and pumps far from equilibrium Bustos-Marún, Raúl A.; Calvo, Hernan L. arXiv https://doi.org/10.48550/arxiv.1906.11797	text	January 2019

Similar Records

Electronic friction in interacting systems

Journal Article · 2019 · Journal of Chemical Physics · OSTI ID:1510264

Chen, Feng; Miwa, Kuniyuki; Galperin, Michael

Orbital-resolved nonadiabatic tunneling ionization

Journal Article · 2017 · Physical Review A · OSTI ID:1535751

Zhang, Qingbin; Basnayake, Gihan; Winney, Alexander; +4 more

Stochastic models for surface diffusion of molecules

Journal Article · 2014 · Journal of Chemical Physics · OSTI ID:22419926

Shea, Patrick; Kreuzer, Hans Jürgen

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Zubarev's nonequilibrium statistical operator
current induced nuclear forces
electronic friction
non-adiabatic molecular dynamics
nonequilibrium Hubbard Green's functions

Title: Current-Induced Forces for Nonadiabatic Molecular Dynamics

Citation Formats

References (45)

Cited By (5)

Similar Records

Related Subjects