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