Check out how the new inelastic transmission spectrum module in ATK has been succesfully applied to probe electron-phonon excitations in molecular junctions.
The work has been published in the Scientific Reports journal and is a collaboration between QuantumWise and the MPQ and ITODYS laboratories at Université Paris Diderot.
Reference: Scientific Reports 6, 20899 (2016)
Abstract: "Electron-phonon coupling is a fundamental inelastic interaction in condensed matter and in molecules. Here we probe phonon excitations using quantum interference in electron transport occurring in short chains of anthraquinone based molecular junctions. By studying the dependence of molecular junctions' conductance as a function of bias voltage and temperature, we show that inelastic scattering of electrons by phonons can be detected as features in conductance resulting from quenching of quantum interference. Our results are in agreement with density functional theory calculations and are well described by a generic two-site model in the framework of non-equilibrium Green's functions formalism. The importance of the observed inelastic contribution to the current opens up new ways for exploring coherent electron transport through molecular devices."
Inelastic Electron Tunneling Spectroscopy (IETS) spectra obtained from DFT-LOE (a) and from experiments (b). See the published paper for more details.