Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems

Prezhdo, Oleg V.

doi:10.1021/acs.accounts.1c00525

Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems

Journal Article · 10 November 2021 · Accounts of Chemical Research

DOI:https://doi.org/10.1021/acs.accounts.1c00525· OSTI ID:1977755

^[1]

Departments of Chemistry, Physics and Astronomy, and Chemical Engineering University of Southern California, Los Angeles, California 90089, United States

Not provided.

Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0014429

OSTI ID:: 1977755

Journal Information:: Accounts of Chemical Research, Vol. 54, Issue 23; ISSN 0001-4842

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (72)

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
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
Modeling Auger Processes with Nonadiabatic Molecular Dynamics Zhou, Guoqing; Lu, Gang; Prezhdo, Oleg V. Nano Letters, Vol. 21, Issue 1 https://doi.org/10.1021/acs.nanolett.0c04442	journal	December 2020
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks Wang, Bipeng; Chu, Weibin; Tkatchenko, Alexandre The Journal of Physical Chemistry Letters, Vol. 12, Issue 26 https://doi.org/10.1021/acs.jpclett.1c01645	journal	June 2021
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
Non-Born−Oppenheimer Molecular Dynamics Jasper, Ahren W.; Nangia, Shikha; Zhu, Chaoyuan Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar040206v	journal	February 2006
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik Ehrenfest, P. Zeitschrift f�r Physik, Vol. 45, Issue 7-8 https://doi.org/10.1007/BF01329203	journal	July 1927
Non-Adiabatic Crossing of Energy Levels Zener, C. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 137, Issue 833 https://doi.org/10.1098/rspa.1932.0165	journal	September 1932
Nonadiabatic Transitions between Fine‐Structure Components of Alkali Atoms upon Collision with Inert‐Gas Atoms Nikitin, E. E. The Journal of Chemical Physics, Vol. 43, Issue 2 https://doi.org/10.1063/1.1696800	journal	July 1965
Semiclassical Theory of Electronic Transitions in Low Energy Atomic and Molecular Collisions Involving Several Nuclear Degrees of Freedom Miller, William H.; George, Thomas F. The Journal of Chemical Physics, Vol. 56, Issue 11 https://doi.org/10.1063/1.1677083	journal	June 1972
Hot Electron Cooling in Silicon Nanoclusters via Landau–Zener Nonadiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination Smith, Brendan; Akimov, Alexey V. The Journal of Physical Chemistry Letters, Vol. 11, Issue 4 https://doi.org/10.1021/acs.jpclett.9b03687	journal	January 2020
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping Fischer, Sean A.; Habenicht, Bradley F.; Madrid, Angeline B. The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3526297	journal	January 2011
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
Diabatic and Adiabatic Representations for Atomic Collision Problems Smith, Felix T. Physical Review, Vol. 179, Issue 1 https://doi.org/10.1103/PhysRev.179.111	journal	March 1969
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H ⁺ with D ₂ Tully, John C.; Preston, Richard K. The Journal of Chemical Physics, Vol. 55, Issue 2 https://doi.org/10.1063/1.1675788	journal	July 1971
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
Mean-field molecular dynamics with surface hopping Prezhdo, Oleg V.; Rossky, Peter J. The Journal of Chemical Physics, Vol. 107, Issue 3 https://doi.org/10.1063/1.474382	journal	July 1997
Dynamical Singlets and Correlation-Assisted Peierls Transition in V O 2 Biermann, S.; Poteryaev, A.; Lichtenstein, A. I. Physical Review Letters, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevLett.94.026404	journal	January 2005
Long-lived modulation of plasmonic absorption by ballistic thermal injection Tomko, John A.; Runnerstrom, Evan L.; Wang, Yi-Siang Nature Nanotechnology, Vol. 16, Issue 1 https://doi.org/10.1038/s41565-020-00794-z	journal	November 2020
Photoexcited electron and hole dynamics in semiconductor quantum dots: phonon-induced relaxation, dephasing, multiple exciton generation and recombination Hyeon-Deuk, Kim; Prezhdo, Oleg V. Journal of Physics: Condensed Matter, Vol. 24, Issue 36 https://doi.org/10.1088/0953-8984/24/36/363201	journal	August 2012
Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation Akimov, Alexey V.; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 4, Issue 22 https://doi.org/10.1021/jz402035z	journal	November 2013
Electron-nuclear correlations for photo-induced dynamics in molecular dimers Kilin, Dmitri S.; Pereversev, Yuri V.; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 120, Issue 23 https://doi.org/10.1063/1.1737304	journal	June 2004
Phonon-Suppressed Auger Scattering of Charge Carriers in Defective Two-Dimensional Transition Metal Dichalcogenides Li, Linqiu; Lin, Ming-Fu; Zhang, Xiang Nano Letters, Vol. 19, Issue 9 https://doi.org/10.1021/acs.nanolett.9b02005	journal	August 2019
Interactions between large molecules pose a puzzle for reference quantum mechanical methods Al-Hamdani, Yasmine S.; Nagy, Péter R.; Zen, Andrea Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-24119-3	journal	June 2021
Weak Distance Dependence of Hot-Electron-Transfer Rates at the Interface between Monolayer MoS ₂ and Gold Xu, Ce; Yong, Hui Wen; He, Jinlu ACS Nano, Vol. 15, Issue 1 https://doi.org/10.1021/acsnano.0c07350	journal	December 2020
A modified Ehrenfest method that achieves Boltzmann quantum state populations Bastida, Adolfo; Cruz, Carlos; Zúñiga, José Chemical Physics Letters, Vol. 417, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.10.008	journal	January 2006
Ehrenfest and classical path dynamics with decoherence and detailed balance Nijjar, Parmeet; Jankowska, Joanna; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 150, Issue 20 https://doi.org/10.1063/1.5095810	journal	May 2019
Methods for molecular dynamics with nonadiabatic transitions Coker, D. F.; Xiao, L. The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469428	journal	January 1995
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
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics Akimov, Alexey V.; Long, Run; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 140, Issue 19 https://doi.org/10.1063/1.4875702	journal	May 2014
Stochastic Liouville, Langevin, Fokker–Planck, and Master Equation Approaches to Quantum Dissipative Systems Tanimura, Yoshitaka Journal of the Physical Society of Japan, Vol. 75, Issue 8 https://doi.org/10.1143/JPSJ.75.082001	journal	August 2006
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots Kilina, Svetlana V.; Neukirch, Amanda J.; Habenicht, Bradley F. Physical Review Letters, Vol. 110, Issue 18 https://doi.org/10.1103/PhysRevLett.110.180404	journal	May 2013
Quantum Anti-Zeno Acceleration of a Chemical Reaction Prezhdo, Oleg V. Physical Review Letters, Vol. 85, Issue 21 https://doi.org/10.1103/PhysRevLett.85.4413	journal	November 2000
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
On the generators of quantum dynamical semigroups Lindblad, G. Communications in Mathematical Physics, Vol. 48, Issue 2 https://doi.org/10.1007/BF01608499	journal	June 1976
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
Mean field approximation for the stochastic Schrödinger equation Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 111, Issue 18 https://doi.org/10.1063/1.480178	journal	November 1999
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
Superoxide/Peroxide Chemistry Extends Charge Carriers’ Lifetime but Undermines Chemical Stability of CH ₃ NH ₃ PbI ₃ Exposed to Oxygen: Time-Domain ab Initio Analysis He, Jinlu; Fang, Wei-Hai; Long, Run Journal of the American Chemical Society, Vol. 141, Issue 14 https://doi.org/10.1021/jacs.8b13392	journal	March 2019
Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study Li, Wei; Liu, Jin; Bai, Fu-Quan ACS Energy Letters, Vol. 2, Issue 6 https://doi.org/10.1021/acsenergylett.7b00183	journal	May 2017
Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite Li, Wei; Tang, Jianfeng; Casanova, David ACS Energy Letters, Vol. 3, Issue 11 https://doi.org/10.1021/acsenergylett.8b01608	journal	October 2018
Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning Chu, Weibin; Saidi, Wissam A.; Prezhdo, Oleg V. ACS Nano, Vol. 14, Issue 8 https://doi.org/10.1021/acsnano.0c04736	journal	July 2020
Constrained Density Functional Theory Kaduk, Benjamin; Kowalczyk, Tim; Van Voorhis, Troy Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200148b	journal	November 2011
Instantaneous Band Gap Collapse in Photoexcited Monoclinic VO 2 due to Photocarrier Doping Wegkamp, Daniel; Herzog, Marc; Xian, Lede Physical Review Letters, Vol. 113, Issue 21 https://doi.org/10.1103/PhysRevLett.113.216401	journal	November 2014
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400934c	journal	January 2014
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials Chu, Weibin; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jpclett.0c03853	journal	March 2021
A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics Akimov, Alexey V. The Journal of Physical Chemistry Letters, Vol. 9, Issue 20 https://doi.org/10.1021/acs.jpclett.8b02826	journal	September 2018
A Simple Solution to the Trivial Crossing Problem in Surface Hopping Wang, Linjun; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 5, Issue 4 https://doi.org/10.1021/jz500025c	journal	January 2014
Design Rules to Maximize Charge-Carrier Mobility along Conjugated Polymer Chains Prodhan, Suryoday; Qiu, Jing; Ricci, Matteo The Journal of Physical Chemistry Letters, Vol. 11, Issue 16 https://doi.org/10.1021/acs.jpclett.0c01793	journal	July 2020
Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites Li, Wei; Zhou, Liujiang; Prezhdo, Oleg V. ACS Energy Letters, Vol. 3, Issue 9 https://doi.org/10.1021/acsenergylett.8b01226	journal	August 2018
Electronic Structures and Surface Reconstructions in Magnetic Superconductor RbEuFe ₄ As ₄ Stolyarov, Vasily S.; Pervakov, Kirill S.; Astrakhantseva, Anna S. The Journal of Physical Chemistry Letters, Vol. 11, Issue 21 https://doi.org/10.1021/acs.jpclett.0c02711	journal	October 2020
Real-time GW -BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide Jiang, Xiang; Zheng, Qijing; Lan, Zhenggang Science Advances, Vol. 7, Issue 10 https://doi.org/10.1126/sciadv.abf3759	journal	March 2021
Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface Zheng, Qijing; Saidi, Wissam A.; Xie, Yu Nano Letters, Vol. 17, Issue 10 https://doi.org/10.1021/acs.nanolett.7b03429	journal	September 2017
Auger-Assisted Electron Transfer from Photoexcited Semiconductor Quantum Dots Zhu, Haiming; Yang, Ye; Hyeon-Deuk, Kim Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl4041687	journal	February 2014
Auger-Mediated Electron Relaxation Is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots Trivedi, Dhara J.; Wang, Linjun; Prezhdo, Oleg V. Nano Letters, Vol. 15, Issue 3 https://doi.org/10.1021/nl504982k	journal	February 2015
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 in Liouville Space Wang, Linjun; Sifain, Andrew E.; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 6, Issue 19 https://doi.org/10.1021/acs.jpclett.5b01502	journal	September 2015
Expeditious Stochastic Calculation of Multiexciton Generation Rates in Semiconductor Nanocrystals Baer, Roi; Rabani, Eran Nano Letters, Vol. 12, Issue 4 https://doi.org/10.1021/nl300452c	journal	January 2012
Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials Tong, Xiao; Bernardi, Marco Physical Review Research, Vol. 3, Issue 2 https://doi.org/10.1103/PhysRevResearch.3.023072	journal	April 2021
Control of Charge Carrier Dynamics in Plasmonic Au Films by TiO _x Substrate Stoichiometry Lu, Teng-Fei; Wang, Yi-Siang; Tomko, John A. The Journal of Physical Chemistry Letters, Vol. 11, Issue 4 https://doi.org/10.1021/acs.jpclett.9b03884	journal	February 2020
Combining Lindblad Master Equation and Surface Hopping to Evolve Distributions of Quantum Particles Wang, Yi-Siang; Nijjar, Parmeet; Zhou, Xin The Journal of Physical Chemistry B, Vol. 124, Issue 21 https://doi.org/10.1021/acs.jpcb.0c03030	journal	May 2020
Structural Deformation Controls Charge Losses in MAPbI ₃ : Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics Zhou, Guoqing; Chu, Weibin; Prezhdo, Oleg V. ACS Energy Letters, Vol. 5, Issue 6 https://doi.org/10.1021/acsenergylett.0c00899	journal	May 2020
Nonadiabatic Excited-State Dynamics with Machine Learning Dral, Pavlo O.; Barbatti, Mario; Thiel, Walter The Journal of Physical Chemistry Letters, Vol. 9, Issue 19 https://doi.org/10.1021/acs.jpclett.8b02469	journal	September 2018
Doping-Induced Charge Localization Suppresses Electron–Hole Recombination in Copper Zinc Tin Sulfide: Quantum Dynamics Combined with Deep Neural Networks Analysis Zhang, Zhaosheng; Zhang, Yan; Wang, Jiazheng The Journal of Physical Chemistry Letters, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jpclett.0c03522	journal	January 2021
Machine Learning Force Fields: Recent Advances and Remaining Challenges Poltavsky, Igor; Tkatchenko, Alexandre The Journal of Physical Chemistry Letters, Vol. 12, Issue 28 https://doi.org/10.1021/acs.jpclett.1c01204	journal	July 2021
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas The Journal of Chemical Physics, Vol. 138, Issue 5 https://doi.org/10.1063/1.4789418	journal	February 2013
Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID Pal, Sougata; Trivedi, Dhara J.; Akimov, Alexey V. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01231	journal	March 2016
Quantum Chemistry in the Age of Machine Learning Dral, Pavlo O. The Journal of Physical Chemistry Letters, Vol. 11, Issue 6 https://doi.org/10.1021/acs.jpclett.9b03664	journal	March 2020
Polariton Assisted Down-Conversion of Photons via Nonadiabatic Molecular Dynamics: A Molecular Dynamical Casimir Effect Pérez-Sánchez, Juan B.; Yuen-Zhou, Joel The Journal of Physical Chemistry Letters, Vol. 11, Issue 1 https://doi.org/10.1021/acs.jpclett.9b02870	journal	December 2019
A Centroid Molecular Dynamics Approach for Nonadiabatic Dynamical Processes in Condensed Phases: the Spin-Boson Case ^† Liao, Jie-Lou; Voth, Gregory A. The Journal of Physical Chemistry B, Vol. 106, Issue 33 https://doi.org/10.1021/jp020978d	journal	August 2002
Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes Ananth, Nandini The Journal of Chemical Physics, Vol. 139, Issue 12 https://doi.org/10.1063/1.4821590	journal	September 2013
Quantized Hamilton Dynamics Prezhdo, Oleg V. Theoretical Chemistry Accounts, Vol. 116, Issue 1-3 https://doi.org/10.1007/s00214-005-0032-x	journal	December 2005

Similar Records

The PXYAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

Journal Article · 2013 · Journal of Chemical Theory and Computation · OSTI ID:1123655

Prezhdo, O.

Physics of cooperative phenomena in condensed-matter systems: Non-linear dynamics of driven charge-density waves; model studies of high-temperature superconductivity

Thesis/Dissertation · 1988 · OSTI ID:7162706

Inui, M

The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes

Journal Article · 2016 · Journal of Chemical Theory and Computation · OSTI ID:1379141

Cotton, Stephen J.; Miller, William H.

Related Subjects

Chemistry

Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems

Citation Formats

References (72)

Similar Records

Related Subjects