Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems

Journal Article · · Accounts of Chemical Research
 [1]
  1. Departments of Chemistry, Physics and Astronomy, and Chemical Engineering University of Southern California, Los Angeles, California 90089, United States; OSTI
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, Journal Name: Accounts of Chemical Research Journal Issue: 23 Vol. 54; ISSN 0001-4842
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (73)

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials journal February 2014
Non-Born−Oppenheimer Molecular Dynamics journal February 2006
Polariton Assisted Down-Conversion of Photons via Nonadiabatic Molecular Dynamics: A Molecular Dynamical Casimir Effect journal December 2019
Auger-Assisted Electron Transfer from Photoexcited Semiconductor Quantum Dots journal February 2014
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials journal March 2021
Non-Adiabatic Crossing of Energy Levels journal September 1932
Hot Electron Cooling in Silicon Nanoclusters via Landau–Zener Nonadiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination journal January 2020
Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID journal March 2016
Mean field approximation for the stochastic Schrödinger equation journal November 1999
Auger-Mediated Electron Relaxation Is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots journal February 2015
Interactions between large molecules pose a puzzle for reference quantum mechanical methods journal June 2021
Modeling Auger Processes with Nonadiabatic Molecular Dynamics journal December 2020
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks journal June 2021
Ehrenfest and classical path dynamics with decoherence and detailed balance journal May 2019
Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study journal May 2017
Nonadiabatic Excited-State Dynamics with Machine Learning journal September 2018
Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes journal September 2013
Dynamical Singlets and Correlation-Assisted Peierls Transition in V O 2 journal January 2005
Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence journal December 2005
Quantized Hamilton Dynamics journal December 2005
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping journal January 2011
Diabatic and Adiabatic Representations for Atomic Collision Problems journal March 1969
Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning journal July 2020
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems journal October 2013
Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface journal September 2017
Nonadiabatic Transitions between Fine‐Structure Components of Alkali Atoms upon Collision with Inert‐Gas Atoms journal July 1965
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings journal February 2013
Real-time GW -BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide journal March 2021
Constrained Density Functional Theory journal November 2011
Long-lived modulation of plasmonic absorption by ballistic thermal injection journal November 2020
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots journal May 2013
Electron-nuclear correlations for photo-induced dynamics in molecular dimers journal June 2004
A Simple Solution to the Trivial Crossing Problem in Surface Hopping journal January 2014
Mixing quantum and classical mechanics journal July 1997
On the generators of quantum dynamical semigroups journal June 1976
Instantaneous Band Gap Collapse in Photoexcited Monoclinic VO 2 due to Photocarrier Doping journal November 2014
Non-adiabatic molecular dynamics with ΔSCF excited states journal November 2018
Expeditious Stochastic Calculation of Multiexciton Generation Rates in Semiconductor Nanocrystals journal January 2012
Quantum Anti-Zeno Acceleration of a Chemical Reaction journal November 2000
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction journal January 2014
Decoherence-induced surface hopping journal December 2012
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 journal March 2019
Mean-field molecular dynamics with surface hopping journal July 1997
A Centroid Molecular Dynamics Approach for Nonadiabatic Dynamical Processes in Condensed Phases:  the Spin-Boson Case journal August 2002
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics journal May 2014
Machine Learning Force Fields: Recent Advances and Remaining Challenges journal July 2021
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics journal June 2014
Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite journal October 2018
Fewest Switches Surface Hopping in Liouville Space journal September 2015
Electronic Structures and Surface Reconstructions in Magnetic Superconductor RbEuFe 4 As 4 journal October 2020
Structural Deformation Controls Charge Losses in MAPbI 3 : Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics journal May 2020
Design Rules to Maximize Charge-Carrier Mobility along Conjugated Polymer Chains journal July 2020
Photoexcited electron and hole dynamics in semiconductor quantum dots: phonon-induced relaxation, dephasing, multiple exciton generation and recombination journal August 2012
Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation journal November 2013
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik journal July 1927
Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials journal April 2021
Combining Lindblad Master Equation and Surface Hopping to Evolve Distributions of Quantum Particles journal May 2020
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2 journal July 1971
A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics journal September 2018
Doping-Induced Charge Localization Suppresses Electron–Hole Recombination in Copper Zinc Tin Sulfide: Quantum Dynamics Combined with Deep Neural Networks Analysis journal January 2021
Control of Charge Carrier Dynamics in Plasmonic Au Films by TiO x Substrate Stoichiometry journal February 2020
Time-Dependent Semiclassical Scattering Theory. II. Atomic Collisions journal May 1969
Phonon-Suppressed Auger Scattering of Charge Carriers in Defective Two-Dimensional Transition Metal Dichalcogenides journal August 2019
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes journal November 1995
Stochastic Liouville, Langevin, Fokker–Planck, and Master Equation Approaches to Quantum Dissipative Systems journal August 2006
Molecular dynamics with electronic transitions journal July 1990
Weak Distance Dependence of Hot-Electron-Transfer Rates at the Interface between Monolayer MoS 2 and Gold journal December 2020
Semiclassical Theory of Electronic Transitions in Low Energy Atomic and Molecular Collisions Involving Several Nuclear Degrees of Freedom journal June 1972
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations journal April 1996
Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites journal August 2018
Methods for molecular dynamics with nonadiabatic transitions journal January 1995
Quantum Chemistry in the Age of Machine Learning journal March 2020
A modified Ehrenfest method that achieves Boltzmann quantum state populations journal January 2006

Similar Records

The PXYAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
Journal Article · Mon Oct 14 00:00:00 EDT 2013 · Journal of Chemical Theory and Computation · OSTI ID:1123655

Non-Adiabatic Dynamics of Electrons and Ions in Warm Dense Matter.
Conference · Sat Aug 01 00:00:00 EDT 2015 · OSTI ID:1307273

Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules
Journal Article · Wed Jul 17 20:00:00 EDT 2013 · Nature Communications · OSTI ID:1623919

Related Subjects