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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…
Cavity molecular dynamics simulations of vibrational polariton enhanced molecular nonlinear absorption
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik
Recent experiments have observed that the chemical and photophysical properties of molecules can be modified inside an optical Fabry-Perot microcavity under collective vibrational…
Energy, work, entropy and heat balance in Marcus molecular junctions
Natalya A. Zimbovskaya, Abraham Nitzan
We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons i…
A Numerical Approach to Non-Equilibrium Quantum Thermodynamics: Non-Perturbative Treatment of the Driven Resonant Level Model based on the Driven Liouville von-Neumann Formalism
Annabelle Oz, Oded Hod, Abraham Nitzan
Non-equilibrium thermodynamics of the driven resonant level model is studied using numerical simulations based on the driven Liouville von-Neumann formalism. The approach is first…
Wiedemann-Franz Law for Molecular Hopping Transport
Galen T. Craven, Abraham Nitzan
The Wiedemann-Franz (WF) law is a fundamental result in solid-state physics that relates the thermal and electrical conductivity of a metal. It is derived from the predominant orig…