Nonequilibrium isolated molecule limit

TL;DR

This paper applies a method to study inelastic transport in strongly correlated, weakly coupled molecules, highlighting its ability to handle many-body states, charge-specific modes, and nonadiabatic effects, with validation through simple models.

Contribution

It adapts and demonstrates a method for inelastic transport analysis in strongly correlated molecules, emphasizing its comprehensive treatment of many-body and nonadiabatic effects.

Findings

Effective in modeling inelastic transport in strongly correlated molecules

Capable of incorporating charge-specific modes and nonadiabatic couplings

Validated through comparison with existing approaches

Abstract

Method developed by Sandalov and coworkers [Int. J. Quant. Chem. 94, 113 (2003)] is applied to inelastic transport in the case of strong correlations on the molecule, which is relatively weakly coupled to contacts. Ability of the approach to deal with the transport in the language of many-body molecular states as well as take into account charge-specific normal modes and nonadiabatic couplings is stressed. We demonstrate capabilities of the technique within simple model calculations, and compare it to previously published approaches.