Related references
Note: Only part of the references are listed.Subspace Surface Hopping with Size-Independent Dynamics
Jing Qiu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
Qijing Zheng et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2019)
Branching corrected surface hopping: Resetting wavefunction coefficients based on judgement of wave packet reflection
Jiabo Xu et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Surface Hopping without Momentum Jumps: A Quantum-Trajectory-Based Approach to Nonadiabatic Dynamics
Craig C. Martens
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation
Sougata Pal et al.
NANO LETTERS (2018)
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics
Rachel Crespo-Otero et al.
CHEMICAL REVIEWS (2018)
Ab Initio Nonadiabatic Quantum Molecular Dynamics
Basile F. E. Curchod et al.
CHEMICAL REVIEWS (2018)
Generalization of fewest-switches surface hopping for coherences
Roel Tempelaar et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping
Xin Bai et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation
Arkajit Mandal et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation
Deping Hu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation
Samuele Giannini et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Crossing Classified and Corrected Fewest Switches Surface Hopping
Jing Qiu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors
Lili Zhang et al.
NANO LETTERS (2018)
Nonadiabatic dynamics: The SHARC approach
Sebastian Mai et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
Xusong Li et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics
Alexey V. Akimoy
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface
Qijing Zheng et al.
NANO LETTERS (2017)
A map of high-mobility molecular semiconductors
S. Fratini et al.
NATURE MATERIALS (2017)
Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation
Yanzhen Gan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Nonadiabatic charge dynamics in novel solar cell materials
Run Long et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)
DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)
Alexander Humeniuk et al.
COMPUTER PHYSICS COMMUNICATIONS (2017)
Charge Transport in Molecular Materials: An Assessment of Computational Methods
Harald Oberhofer et al.
CHEMICAL REVIEWS (2017)
Non-Hermitian surface hopping
Xing Gao et al.
PHYSICAL REVIEW E (2017)
Combined Quantum and Molecular Mechanics (QM/MM) Approaches to Simulate Ultrafast Photodynamics in Biological Systems
Oliver Weingart
CURRENT ORGANIC CHEMISTRY (2017)
Sub-Picosecond Auger-Mediated Hole-Trapping Dynamics in Colloidal CdSe/CdS Core/Shell Nanoplatelets
Shuo Dong et al.
ACS NANO (2016)
How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations
Shu-Hua Xia et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Joseph E. Subotnik et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Adaptive time steps in trajectory surface hopping simulations
Lasse Spoerkel et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping
Andrew E. Sifain et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems
Hsing-Ta Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID
Sougata Pal et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations
Amber Jain et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method
Alexei A. Kananenka et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Surface Hopping by Consensus
Craig C. Martens
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Recent Progress in Surface Hopping: 2011-2015
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics
Chaoyuan Zhu
SCIENTIFIC REPORTS (2016)
Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces
Linjun Wang et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66 (2015)
A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping
Sebastian Mai et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Mixed quantum-classical equilibrium in global flux surface hopping
Andrew E. Sifain et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations
Linze Song et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: Global flux surface hopping in Liouville space
Linjun Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
Likai Du et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn-Teller Effect
Jing Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Effects of Different Quantum Coherence on the Pump-Probe Polarization Anisotropy of Photosynthetic Light-Harvesting Complexes: A Computational Study
Shuming Bai et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum-Classical Methods
Ilya G. Ryabinkin et al.
Journal of Physical Chemistry Letters (2015)
Fewest Switches Surface Hopping in Liouville Space
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Auger-Mediated Electron Relaxation Is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots
Dhara J. Trivedi et al.
NANO LETTERS (2015)
Mixed quantum-classical dynamics for charge transport in organics
Linjun Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
Tammie Nelson et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Diabatization based on the dipole and quadrupole: The DQ method
Chad E. Hoyer et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics
Linjun Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherenc:e Effects, Multiexcitonic States, and Field-Matter Interaction
Alexey V. Akimov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations
Garrett A. Meek et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
A Simple Solution to the Trivial Crossing Problem in Surface Hopping
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis
Run Long et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Maximizing Singlet Fission by Intermolecular Packing
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface
Alexey V. Akimov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Non-Markovian Dynamical Maps: Numerical Processing of Open Quantum Trajectories
Javier Cerrillo et al.
PHYSICAL REVIEW LETTERS (2014)
Density functional tight binding
Marcus Elstner et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning
Aaron M. Virshup et al.
THEORETICAL CHEMISTRY ACCOUNTS (2014)
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
Mario Barbatti et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
Alexey V. Akimov et al.
CHEMICAL REVIEWS (2013)
Charge transport in organic semiconductors: Assessment of the mean field theory in the hopping regime
Linjun Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals
Linjun Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
Timothy C. Berkelbach et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
Tammie Nelson et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
Alexey V. Akimov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules
Vyacheslav N. Gorshkov et al.
NATURE COMMUNICATIONS (2013)
Nonadiabatic Quantum Chemistry-Past, Present, and Future
David R. Yarkony
CHEMICAL REVIEWS (2012)
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
Sebastian Fernandez-Alberti et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Achieving partial decoherence in surface hopping through phase correction
Neil Shenvi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence
Brian R. Landry et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Decoherence-induced surface hopping
Heather M. Jaeger et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective: Nonadiabatic dynamics theory
John C. Tully
JOURNAL OF CHEMICAL PHYSICS (2012)
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore
Ganglong Cui et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study
Xing Gao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Photochemistry of the Water Molecule: Adiabatic versus Nonadiabatic Dynamics
Kaijun Yuan et al.
ACCOUNTS OF CHEMICAL RESEARCH (2011)
Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model
Linjun Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction
Neil Shenvi et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics
Neil Shenvi et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: The decoherence problem cannot be ignored
Brian R. Landry et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
Martin Richter et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Fewest-Switches Surface Hopping and Decoherence in Multiple Dimensions
Joseph E. Subotnik
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Isotope Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced Proton-Coupled Electron Trasfer Reactions in Solution
Anirban Hazra et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems
Polina G. Lisinetskaya et al.
PHYSICAL REVIEW A (2011)
Nonadiabatic dynamics with trajectory surface hopping method
Mario Barbatti
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
Troy Van Voorhis et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Computational methods for design of organic materials with high charge mobility
Linjun Wang et al.
CHEMICAL SOCIETY REVIEWS (2010)
Including quantum decoherence in surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Study of the Mechanism of the N-CO Photodissociation in N,N-Dimethylformamide by Direct Trajectory Surface Hopping Simulations
Mirjana Eckert-Maksic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Implementation of surface hopping molecular dynamics using semiempirical methods
E. Fabiano et al.
CHEMICAL PHYSICS (2008)
Approximate switching algorithms for trajectory surface hopping
E. Fabiano et al.
CHEMICAL PHYSICS (2008)
Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study
L. J. Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Mixed quantum-classical equilibrium: Surface hopping
J. R. Schmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory
Lingchun Song et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
The on-the-fly surface-hopping program system NEWTON-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
Mario Barbatti et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2007)
Roles of inter- and intramolecular vibrations and band-hopping crossover in the charge transport in naphthalene crystal
L. J. Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Critical appraisal of the fewest switches algorithm for surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Valence bond theory for chemical dynamics
Donald G. Truhlar
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Isomerization through conical intersections
Benjamin G. Levine et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2007)
Femtochemistry at metal surfaces: Nonadiabatic reaction dynamics
Christian Frischkorn et al.
CHEMICAL REVIEWS (2006)
Charge-transport regime of crystalline organic semiconductors: Diffusion limited by thermal off-diagonal electronic disorder
A Troisi et al.
PHYSICAL REVIEW LETTERS (2006)
Detailed balance in Ehrenfest mixed quantum-classical dynamics
PV Parandekar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence
MJ Bedard-Hearn et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Non-Born-Oppenheimer Liouville-von Neumann dynamics. Evolution of a subsystem controlled by linear and population-driven decay of mixing with decoherent and coherent switching
CY Zhu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Mixed quantum-classical equilibrium
PV Parandekar et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing
CY Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio theory of charge-carrier conduction in ultrapure organic crystals
K Hannewald et al.
APPLIED PHYSICS LETTERS (2004)
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born-Oppenheimer trajectories
CY Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Decoherence, the measurement problem, and interpretations of quantum mechanics
M Schlosshauer
REVIEWS OF MODERN PHYSICS (2004)
The photoisomerization mechanism of azobenzene: A semiclassical simulation of nonadiabatic dynamics
C Ciminelli et al.
CHEMISTRY-A EUROPEAN JOURNAL (2004)
Derivation and reflection properties of a transmission-free absorbing potential
DE Manolopoulos
JOURNAL OF CHEMICAL PHYSICS (2002)
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
H Nakamura et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Bridge-mediated hopping or superexchange electron-transfer processes in bis(triarylamine) systems
C Lambert et al.
NATURE MATERIALS (2002)
The direct calculation of diabatic states based on configurational uniformity
H Nakamura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
G Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Polaron dynamics in a system of coupled conjugated polymer chains
Å Johansson et al.
PHYSICAL REVIEW LETTERS (2001)