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Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction
Renai Chen, Mohammadhasan Dinpajooh, Abraham Nitzan
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential…
Energy Conversion and Entropy Production in Biased Random Walk Processes -- from Discrete Modeling to the Continuous Limit
Henning Kirchberg, Abraham Nitzan
We consider discrete and continuous representations of a thermodynamic process in which a random walker (e.g. a molecular motor on a molecular track) uses a periodically pumped ene…
Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time Dependent Density Functional Theory
Annabelle Oz, Abraham Nitzan, Oded Hod +1
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approac…
Electron hopping heat transport in molecules
Galen T. Craven, Abraham Nitzan
The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scal…
Comparing semiclassical mean-field and 1-exciton approximations in evaluating optical response under strong light-matter coupling conditions
Bingyu Cui, Maxim Sukharev, Abraham Nitzan
The rigorous quantum mechanical description of the collective interaction of many molecules with the radiation field is usually considered numerically intractable, and approximatio…
Short-time particle motion in one and two-dimensional lattices with site disorder
Bingyu Cui, Maxim Sukharev, Abraham Nitzan
Like a free particle, the initial growth of a broad (relative to lattice spacing) wavepacket placed on an ordered lattice is slow (zero initial slope) and becomes linear in at…