相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence
Victor M. Freixas et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)
Branching and phase corrected surface hopping: A benchmark of nonadiabatic dynamics in multilevel systems
Cancan Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Surface hopping methods for nonadiabatic dynamics in extended systems
Linjun Wang et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
Tammie R. Nelson et al.
CHEMICAL REVIEWS (2020)
Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning
Weibin Chu et al.
ACS NANO (2020)
Branching Corrected Mean Field Method for Nonadiabatic Dynamics
Jiabo Xu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
New energy-based decoherence correction approaches for trajectory surface hopping†
Bing-yang Xiao et al.
CHINESE JOURNAL OF CHEMICAL PHYSICS (2020)
Photoexcitation-controlled self-recoverable molecular aggregation for flicker phosphorescence
Xiaoyong Jia et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
Branching corrected surface hopping: Resetting wavefunction coefficients based on judgement of wave packet reflection
Jiabo Xu et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
The hierarchical and perturbative forms of stochastic Schrodinger equations and their applications to carrier dynamics in organic materials
Yu-Chen Wang et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2019)
Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry
Lin Shen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Improved Ehrenfest Approach to Model Correlated Electron-Nuclear Dynamics
Roman Baskov et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics
Rachel Crespo-Otero et al.
CHEMICAL REVIEWS (2018)
The effect of sampling techniques used in the multiconfigurational Ehrenfest method
C. Symonds et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence
Seung Kyu Min et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Non-Hermitian surface hopping
Xing Gao et al.
PHYSICAL REVIEW E (2017)
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)
Surface Hopping by Consensus
Craig C. Martens
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces
Alexander White et al.
CHEMICAL SCIENCE (2016)
Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics
Chaoyuan Zhu
SCIENTIFIC REPORTS (2016)
Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo
Alexander J. White et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Frictional effects near a metal surface
Wenjie Dou et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes
Seung Kyu Min et al.
PHYSICAL REVIEW LETTERS (2015)
Nonadiabatic Molecular Dynamics Based on Trajectories
Felipe Franco de Carvalho et al.
ENTROPY (2014)
Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics
Alexander J. White et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
Dmitry V. Makhov et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation
Shuming Bai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture
Wei Feng et al.
AIP ADVANCES (2014)
Charge transport in organic semiconductors: Assessment of the mean field theory in the hopping regime
Linjun Wang 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)
Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules
Vyacheslav N. Gorshkov et al.
NATURE COMMUNICATIONS (2013)
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
Kenichiro Saita 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)
Decoherence-induced surface hopping
Heather M. Jaeger et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
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)
Ab Initio Trajectory Surface-Hopping Study on Ultrafast Deactivation Process of Thiophene
Ganglong Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
Dmitrii V. Shalashilin
JOURNAL OF CHEMICAL PHYSICS (2010)
Including quantum decoherence in surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model
Dmitrii V. Shalashilin
JOURNAL OF CHEMICAL PHYSICS (2009)
Surface-hopping dynamics and decoherence with quantum equilibrium structure
Robbie Grunwald et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Phase-space averaging and natural branching of nuclear paths for nonadiabatic electron wavepacket dynamics
Takehiro Yonehara et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Generalization of classical mechanics for nuclear motions on nonadiabatically coupled potential energy surfaces in chemical reactions
Kazuo Takatsuka
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Critical appraisal of the fewest switches algorithm for surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Detailed balance in Ehrenfest mixed quantum-classical dynamics
PV Parandekar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
A modified Ehrenfest method that achieves Boltzmann quantum state populations
A Bastida et al.
CHEMICAL PHYSICS LETTERS (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)
Nonadiabatic quantum-classical reaction rates with quantum equilibrium structure
H Kim 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)
Quantum reactive scattering with a transmission-free absorbing potential
T Gonzalez-Lezana et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Derivation and reflection properties of a transmission-free absorbing potential
DE Manolopoulos
JOURNAL OF CHEMICAL PHYSICS (2002)
Ab initio multiple spawning:: Photochemistry from first principles quantum molecular dynamics
M Ben-Nun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
分享论文
