Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
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Nonadiabatic chemical dynamics in an intense laser field: electronic wave packet coupled with classical nuclear motions.Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field: an ab initio electronic state study.Time-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules.Non-Born-Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions.Exploring dynamical electron theory beyond the Born-Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field.Studying reactive processes with classical dynamics: rebinding dynamics in MbNO.Nonadiabatic dynamics in intense continuous wave laser fields and real-time observation of the associated wavepacket bifurcation in terms of spectrogram of induced photon emission.Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models.Towards the realization of ab initio dynamics at the speed of molecular mechanics: simulations with interpolated diabatic Hamiltonian.Augmented Ehrenfest dynamics yields a rate for surface hopping.Decoherence-induced surface hopping.Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)).Exact quantum statistics for electronically nonadiabatic systems using continuous path variables.A Cartesian classical second-quantized many-electron Hamiltonian, for use with the semiclassical initial value representation.Communication: Global flux surface hopping in Liouville space.Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping.Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore.A kinetic chain growth algorithm in coarse-grained simulations.Drift of charge carriers in crystalline organic semiconductors.On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems.Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical).Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model.Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes.Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics.Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence.Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics.Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence.How to recover Marcus theory with fewest switches surface hopping: add just a touch of decoherence.Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: the decoherence problem cannot be ignored.Quantum and semiclassical theories for nonadiabatic transitions based on overlap integrals related to fast degrees of freedom.Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?A new approach to decoherence and momentum rescaling in the surface hopping algorithm.Nonadiabatic dynamics at metal surfaces: independent-electron surface hopping.Phase-space surface hopping: nonadiabatic dynamics in a superadiabatic basis.Phase-space averaging and natural branching of nuclear paths for nonadiabatic electron wavepacket dynamics.Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics.Critical appraisal of the fewest switches algorithm for surface hopping.Generalization of fewest-switches surface hopping for coherences.Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach.
P2860
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P2860
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
@en
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
@nl
type
label
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
@en
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
@nl
prefLabel
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
@en
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.
@nl
P2860
P356
P1476
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing
@en
P2093
Ahren W Jasper
P2860
P304
P356
10.1063/1.1648306
P407
P577
2004-03-01T00:00:00Z