Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.
about
A hybrid approach to simulation of electron transfer in complex molecular systemsMechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents.Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field: an ab initio electronic state study.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.Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.Ab initio non-adiabatic molecular dynamics.Non-adiabatic dynamics close to conical intersections and the surface hopping perspective.Augmented Ehrenfest dynamics yields a rate for surface hopping.Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath.Time-resolved insight into the photosensitized generation of singlet oxygen in endoperoxides.Including quantum decoherence in surface hopping.Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+.Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations.Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction.Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)).Reaction rate theory: summarising remarks.A Cartesian classical second-quantized many-electron Hamiltonian, for use with the semiclassical initial value representation.Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping.Full-dimensional multi-state simulation of the photodissociation of thioanisole.The best of both Reps-Diabatized Gaussians on adiabatic surfaces.Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system.Decoherence and energy relaxation in the quantum-classical dynamics for charge transport in organic semiconducting crystals: An instantaneous decoherence correction approach.Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules.Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence.Achieving partial decoherence in surface hopping through phase correction.Non-adiabatic transition probability dependence on conical intersection topography.A kinetic chain growth algorithm in coarse-grained simulations.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.Ring polymer molecular dynamics with surface hopping.
P2860
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P2860
Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.
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
Coherent switching with decay ...... Born-Oppenheimer trajectories.
@en
Coherent switching with decay ...... Born-Oppenheimer trajectories.
@nl
type
label
Coherent switching with decay ...... Born-Oppenheimer trajectories.
@en
Coherent switching with decay ...... Born-Oppenheimer trajectories.
@nl
prefLabel
Coherent switching with decay ...... Born-Oppenheimer trajectories.
@en
Coherent switching with decay ...... Born-Oppenheimer trajectories.
@nl
P356
P1476
Coherent switching with decay ...... -Born-Oppenheimer trajectories
@en
P2093
Ahren W Jasper
Shikha Nangia
P304
P356
10.1063/1.1793991
P407
P577
2004-10-01T00:00:00Z