Linear optical response of current-carrying molecular junction: A NEGF-TDDFT approach

Abstract

We propose a scheme for calculation of linear optical response of current-carrying molecular junctions for the case when electronic tunneling through the junction is much faster than characteristic time of external laser field. We discuss relationships between nonequilibrium Green function (NEGF) and time-dependent density functional theory (TDDFT) approaches, and derive expressions for optical response and linear polarizability within NEGF-TDDFT scheme. Corresponding results for isolated molecule, derived within TDDFT approach previously, are reproduced when coupling to contacts is neglected.

10 pages

References in corpus (33)

• Density functional method for nonequilibrium electron transport
• Time-dependent transport in interacting and non-interacting mesoscopic systems
• Molecular Transport Junctions: Vibrational Effects
• First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism
• Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips
• Inelastic electron tunneling via molecular vibrations in single-molecule transistors
• Self-interaction errors in density functional calculations of electronic transport
• Time-dependent quantum transport: A practical scheme using density functional theory
• Electromigrated nanoscale gaps for surface-enhanced Raman spectroscopy
• Time-Dependent Partition-Free Approach in Resonant Tunneling Systems
• Inelastic scattering and local heating in atomic gold wires
• First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software
• Resonant inelastic tunneling in molecular junctions
• Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula
• First principles modeling of tunnel magnetoresistance of Fe/MgO/Fe trilayers
• Solid state effects on exciton states and optical properties of PPV
• Density functional calculations of nanoscale conductance
• Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening
• Current induced light emission and light induced current in molecular tunneling junctions
• Time-dependent quantum transport: an exact formulation based on TDDFT
• Effects of gating and contact geometry on current through conjugated molecules covalently bonded to electrodes
• Optical properties of current carrying molecular wires
• Triplet absorption in carbon nanotubes: a TD-DFT study
• Laser controlled molecular switches and transistors
• Open shells in reduced-density-matrix-functional theory
• Photoconductance of organic single-molecule contacts
• Charge transport through a molecule driven by a high-frequency field
• Role of electronic structure in photoassisted transport through atomic-sized contacts
• On the Mapping of Time-Dependent Densities onto Potentials in Quantum Mechanics
• Quantum simulation of manybody effects in steady-state nonequilibrium: electron-phonon coupled quantum dots
• Mapping of strongly correlated steady-state nonequilibrium to an effective equilibrium
• An improved exchange-correlation potential for polarizability and dissociation in DFT
• Theoretical study of photon emission from molecular wires

Cited by in corpus (18)

• Transport in molecular states language: Generalized quantum master equation approach
• Modeling elastic and photoassisted transport in organic molecular wires: length dependence and current-voltage characteristics
• Green's function methods for single molecule junctions
• Transport and optical response of molecular junctions driven by surface plasmon-polaritons
• Time-dependent versus static quantum transport simulations beyond linear response
• Comparing the generalized Kadanoff-Baym ansatz with the full Kadanoff-Baym equations for an excitonic insulator out of equilibrium
• Photonics and Spectroscopy in Nanojunctions: A Theoretical Insight
• Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. I. Formalism
• The Driven Liouville von Neumann Equation in Lindblad Form
• Truncating the memory time in nonequilibrium DMFT calculations
• Light-induced current in molecular junctions: Local field and non-Markov effects
• Spectral properties from Matsubara Green's function approach - application to molecules
• Electronic transport in molecular junctions: The generalized Kadanoff-Baym ansatz with initial contact and correlations
• Adiabatic Preparation of a Correlated Symmetry-Broken Initial State with the Generalized Kadanoff--Baym Ansatz
• Molecular nanoplasmonics: self-consistent electrodynamics in current carrying junctions
• Simulation of optical response functions in molecular junctions
• Photon-Assisted Tunneling through Molecular Conduction Junctions with Graphene Electrodes
• Thermoelectric optimization and quantum-to-classical crossover in gate-controlled two-dimensional semiconducting nanojunctions