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Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires

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Andrew P Horsfield1, D R Bowler1,2 and A J Fisher1,2

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[1]

Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: Momentum representation, coupled electron-nuclear dynamics, and external fields

Alexander B. Pacheco and Srinivasan S. Iyengar  The Journal of Chemical Physics 2011  134 074107
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Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: Absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics

Seung Kyu Min et al  The Journal of Chemical Physics 2011  135 244112
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Electrical control of spin dynamics in finite one-dimensional systems

A. Pertsova et al  Physical Review B 2011  84 155436
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Analog of Rabi oscillations in resonant electron-ion systems

Lorenzo Stella et al  The Journal of Chemical Physics 2011  134 194105
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A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems

Alexander B. Pacheco and Srinivasan S. Iyengar  The Journal of Chemical Physics 2010  133 044105
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[6]

Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation

Adam E. Rothman and David A. Mazziotti  The Journal of Chemical Physics 2010  132 104112
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Time-dependent approach to electron pumping in open quantum systems

A. Rubio et al  Physical Review B 2008  77 075339
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Correlated electron-ion dynamics in metallic systems

A.P. Horsfield et al  Computational Materials Science 2008  44 16
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Bound states in ab initio approaches to quantum transport: A time-dependent formulation

Gianluca Stefanucci  Physical Review B 2007  75 195115
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Dynamical simulation of inelastic quantum transport

Eunan J McEniry et al  Journal of Physics: Condensed Matter 2007  19 196201
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Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?

Andrew P. Horsfield et al  The Journal of Chemical Physics 2006  124 214708
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Classical Nuclear Motion in Quantum Transport

Gianluca Stefanucci et al  Physical Review Letters 2006  97 046603
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The transfer of energy between electrons and ions in solids

A P Horsfield et al  Reports on Progress in Physics 2006  69 1195
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Electron tunneling of photochemical reactions on metal surfaces: Nonequilibrium Green’s function–density functional theory approach to photon energy dependence of reaction probability

Hisao Nakamura and Koichi Yamashita  The Journal of Chemical Physics 2005  122 194706
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[15]

A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations

Clifford W. Padgett and Donald W. Brenner  Molecular Simulation 2005  31 749
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Time-dependent quantum transport: A practical scheme using density functional theory

A. Rubio et al  Physical Review B 2005  72 035308
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[17]

Correlated electron–ion dynamics: the excitation of atomic motion by energetic electrons

Andrew P Horsfield et al  Journal of Physics: Condensed Matter 2005  17 4793
IOPscience 
[18]

Correlated electron–ion dynamics with open boundaries: formalism

D R Bowler et al  Journal of Physics: Condensed Matter 2005  17 3985
IOPscience 
[19]

Beyond Ehrenfest: correlated non-adiabatic molecular dynamics

Andrew P Horsfield et al  Journal of Physics: Condensed Matter 2004  16 8251
IOPscience 
[20]

Transport in nanoscale systems: the microcanonical versus grand-canonical picture

M Di Ventra and T N Todorov  Journal of Physics: Condensed Matter 2004  16 8025
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[21]

Atomic-scale nanowires: physical and electronic structure

D R Bowler  Journal of Physics: Condensed Matter 2004  16 R721
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[22]

Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics

Andrew P Horsfield et al  Journal of Physics: Condensed Matter 2004  16 3609
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