Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory.
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Enhanced conformational sampling to visualize a free-energy landscape of protein complex formationReal-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraintsLagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding methodApplication of compressed sensing to the simulation of atomic systems.Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system.Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules.Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations.A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations.Regarding the validity of the time-dependent Kohn-Sham approach for electron-nuclear dynamics via trajectory surface hopping.Optical field terahertz amplitude modulation by graphene nanoribbons.First principles molecular dynamics without self-consistent field optimization.Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.The canonical equilibrium of constrained molecular modelsUniversal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer pictureModifying the Interlayer Interaction in Layered Materials with an Intense IR LaserPhoto-induced strengthening of weak bonding in noble gas dimersSpanish physicist brings radical politics to Brussels
P2860
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P2860
Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory.
description
2008 nî lūn-bûn
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2008年の論文
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2008年学术文章
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2008年学术文章
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2008年学术文章
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2008年学术文章
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2008年学术文章
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2008年學術文章
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name
Efficient formalism for large- ...... ent density functional theory.
@en
Efficient formalism for large- ...... ent density functional theory.
@nl
type
label
Efficient formalism for large- ...... ent density functional theory.
@en
Efficient formalism for large- ...... ent density functional theory.
@nl
prefLabel
Efficient formalism for large- ...... ent density functional theory.
@en
Efficient formalism for large- ...... ent density functional theory.
@nl
P2860
P50
P1476
Efficient formalism for large- ...... ent density functional theory.
@en
P2093
P2860
P304
P356
10.1103/PHYSREVLETT.101.096403
P407
P577
2008-08-28T00:00:00Z