Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.
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Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular DynamicsLagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding methodTheoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM.Liouville-von Neumann molecular dynamics.Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.Next generation extended Lagrangian first principles molecular dynamics.Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.Time-reversible ab initio molecular dynamics.On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter.Fighting the curse of dimensionality in first-principles semiclassical calculations: non-local reference states for large number of dimensions.Time-dependent density functional theory based Ehrenfest dynamics.Semiclassical on-the-fly computation of the S(0)-->S(1) absorption spectrum of formaldehyde.Alkali metal mediated C-C bond coupling reaction.First principles molecular dynamics without self-consistent field optimization.Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.
P2860
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P2860
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.
description
2004 nî lūn-bûn
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name
Curvy-steps approach to constr ...... Born-Oppenheimer trajectories.
@en
Curvy-steps approach to constr ...... Born-Oppenheimer trajectories.
@nl
type
label
Curvy-steps approach to constr ...... Born-Oppenheimer trajectories.
@en
Curvy-steps approach to constr ...... Born-Oppenheimer trajectories.
@nl
prefLabel
Curvy-steps approach to constr ...... Born-Oppenheimer trajectories.
@en
Curvy-steps approach to constr ...... Born-Oppenheimer trajectories.
@nl
P2860
P356
P1476
Curvy-steps approach to constr ...... Born-Oppenheimer trajectories.
@en
P2093
Martin Head-Gordon
P2860
P304
11542-11556
P356
10.1063/1.1814934
P407
P577
2004-12-01T00:00:00Z