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The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
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Ab I nitio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection across the Alizarin−TiO 2 Interface
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Ab Initio Nonadiabatic Quantum Molecular Dynamics
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Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis
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A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
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Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation
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A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation
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Mixed quantum-classical equilibrium
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Decoherence-induced surface hopping
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Ultrafast Carrier Relaxation in Si Studied by Time-Resolved Two-Photon Photoemission Spectroscopy: Intravalley Scattering and Energy Relaxation of Hot Electrons
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Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer
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Perspective: Nonadiabatic dynamics theory
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Solvent-induced electronic decoherence: Configuration dependent dissipative evolution for solvated electron systems
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January 2002 |
Quantum Coherence Facilitates Efficient Charge Separation at a MoS 2 /MoSe 2 van der Waals Junction
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February 2016 |
Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface
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September 2017 |
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
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January 2014 |
Size Dependence and Role of Decoherence in Hot Electron Relaxation within Fluorinated Silicon Quantum Dots: A First-Principles Study
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Mixed quantum-classical dynamics
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Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
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A variational solution of the time-dependent Schrodinger equation
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January 1964 |
Mixed quantum-classical equilibrium: Surface hopping
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July 2008 |
Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study
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September 2015 |
Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH 3 NH 3 PbI 3 Perovskite by Time-Domain Atomistic Simulation
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March 2016 |
Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation
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December 2008 |
Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
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June 2013 |
Cation Effect on Hot Carrier Cooling in Halide Perovskite Materials
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September 2017 |
The analysis of a plane wave pseudopotential density functional theory code on a GPU machine
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January 2013 |
A modified Ehrenfest method that achieves Boltzmann quantum state populations
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January 2006 |
A self‐consistent eikonal treatment of electronic transitions in molecular collisions
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June 1983 |
Predicting the Rate Constant of Electron Tunneling Reactions at the CdSe–TiO 2 Interface
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December 2014 |
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
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October 2013 |
Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics
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January 2006 |
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics
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May 2014 |
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 |
Dependence of Nonadiabatic Couplings with Kohn–Sham Orbitals on the Choice of Density Functional: Pure vs Hybrid
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November 2016 |
Size-Dependent Electron Injection from Excited CdSe Quantum Dots into TiO 2 Nanoparticles
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April 2007 |
Femtosecond pump-probe reflectivity study of silicon carrier dynamics
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October 2002 |
Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS 2 but by Different Mechanisms: Time-Domain Ab Initio Analysis
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November 2017 |
Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study
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February 2016 |
Critical appraisal of the fewest switches algorithm for surface hopping
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April 2007 |
How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence
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December 2012 |
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 |
Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state
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January 2016 |
Ground State of the Electron Gas by a Stochastic Method
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August 1980 |
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
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April 2018 |
Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation
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May 2018 |
Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations
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March 2015 |
Non-Born–Oppenheimer trajectories with self-consistent decay of mixing
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March 2004 |
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2
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July 1971 |
Ab initio nonadiabatic molecular dynamics investigation on the dynamics of photogenerated spin hole current in Cu-doped
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October 2017 |
Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations
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March 2013 |
Molecular dynamics with electronic transitions
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July 1990 |
An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability
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April 2016 |
Analysis and extension of some recently proposed classical models for electronic degrees of freedom
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February 1980 |
Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations
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January 2015 |
Time Dependent Markovian Quantum Master Equation
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January 2018 |