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。Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems
Jianfeng Lu et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Ring Polymer Surface Hopping: Incorporating Nuclear Quantum Effects into Nonadiabatic Molecular Dynamics Simulations
Famaz A. Shakib et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
An analysis of nonadiabatic ring-polymer molecular dynamics and its application to vibronic spectra
Jeremy O. Richardson et al.
CHEMICAL PHYSICS (2017)
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Joseph E. Subotnik et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates
Jessica Ryan Duke et al.
FARADAY DISCUSSIONS (2016)
Deriving the exact nonadiabatic quantum propagator in the mapping variable representation
Timothy J. H. Hele et al.
FARADAY DISCUSSIONS (2016)
Non-adiabatic reactions: general discussion
Stuart C. Althorpe et al.
FARADAY DISCUSSIONS (2016)
Classical molecular dynamics simulation of electronically non-adiabatic processes
William H. Miller et al.
FARADAY DISCUSSIONS (2016)
A unified theoretical framework for mapping models for the multi-state Hamiltonian
Jian Liu
JOURNAL OF CHEMICAL PHYSICS (2016)
Recent Progress in Surface Hopping: 2011-2015
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates
Jessica Ryan Duke et al.
FARADAY DISCUSSIONS (2016)
Deriving the exact nonadiabatic quantum propagator in the mapping variable representation
Timothy J. H. Hele et al.
FARADAY DISCUSSIONS (2016)
Non-adiabatic reactions: general discussion
Stuart C. Althorpe et al.
FARADAY DISCUSSIONS (2016)
Classical molecular dynamics simulation of electronically non-adiabatic processes
William H. Miller et al.
FARADAY DISCUSSIONS (2016)
Boltzmann-conserving classical dynamics in quantum time-correlation functions: Matsubara dynamics
Timothy J. H. Hele et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
Timothy J. H. Hele et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
A Symmetrical Quasi-Classical Spin-Mapping Model for the Electronic Degrees of Freedom in Non-Adiabatic Processes
Stephen J. Cotton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Quantum dynamics in open quantum-classical systems
Raymond Kapral
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions
Artur R. Menzeleev et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
Scott Habershon et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)
Application of ring-polymer molecular dynamics to electronically nonadiabatic excess electron dynamics in water clusters: Importance of nuclear quantum effects
Takehiro Yoshikawa et al.
CHEMICAL PHYSICS LETTERS (2013)
Direct simulation of proton-coupled electron transfer across multiple regimes
Joshua S. Kretchmer et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics
Pengfei Huo et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation
Chang-Yu Hsieh et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Communication: Nonadiabatic ring-polymer molecular dynamics
Jeremy O. Richardson et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes
Nandini Ananth
JOURNAL OF CHEMICAL PHYSICS (2013)
Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solution
Chang-Yu Hsieh et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Ring polymer molecular dynamics with surface hopping
Philip Shushkov et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective: Nonadiabatic dynamics theory
John C. Tully
JOURNAL OF CHEMICAL PHYSICS (2012)
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
Artur R. Menzeleev et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution
Pengfei Huo et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Exact quantum statistics for electronically nonadiabatic systems using continuous path variables
Nandini Ananth et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water
Scott Habershon et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Electronically Nonadiabatic Dynamics via Semiclassical Initial Value Methods
William H. Miller
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Mixed quantum-classical equilibrium: Surface hopping
J. R. Schmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Quantum-classical Liouville dynamics in the mapping basis
Hyojoon Kim et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Trotter-based simulation of quantum-classical dynamics
Donal Mac Kernan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Path-integral simulations beyond the adiabatic approximation
J. R. Schmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
On the short-time limit of ring polymer molecular dynamics
Bastiaan J. Braams et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Detailed balance in Ehrenfest mixed quantum-classical dynamics
PV Parandekar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
IR Craig et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Nonradiative electronic relaxation rate constants from approximations based on linearizing the path-integral forward-backward action
Q Shi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Semiclassical implementation of the mapping Hamiltonian approach for nonadiabatic dynamics using focused initial distribution sampling
S Bonella et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A centroid molecular dynamics approach for nonadiabatic dynamical processes in condensed phases: The spin-boson case
JL Liao et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Path-integral simulation of finite-temperature properties of systems involving multiple, coupled electronic states
MH Alexander
CHEMICAL PHYSICS LETTERS (2001)
A semiclassical limit for the mapping Hamiltonian approach to electronically nonadiabatic dynamics
S Bonella et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations
WH Miller
JOURNAL OF PHYSICAL CHEMISTRY A (2001)