arXiv subjects

Martin Schütz

Publications and source records attributed to Martin Schütz.

2 recordsLinked to original sources

arXiv2017

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Furthermore we compare the predicted adsorption energies to those obtained employing widely-used van der Waals density-functionals. Our findings show that quantum chemical approaches are becoming a robust and reliable tool for condensed phase electronic structure calculations, providing an additional tool that can also help in potentially improving currently available van der Waals density-functionals.

physics.chem-ph↗

arXiv2013

Influencing the conductance in biphenyl-like molecular junctions with THz radiation

We investigate the torsional vibrations in biphenyl-like molecular junctions and transport properties in the presence of an external THz field. Ab-initio calculations including external electric fields show that the torsional angle ϕ of a thiolated biphenyl junction exhibits virtually no response. However, if functional groups are added to the molecule, creating a dipole moment in each of the rings, an external field becomes more effective for changing ϕ. A model based on the cos2ϕ dependence of the current is proposed for the biphenyl-like molecular junctions in presence of an external THz field including 2,2'-bipyridine, 3,3'-bipyridine and 2,2',4,4'- tetramethyl-3,3'-bipyridine. The current through these molecules is shown to change if the THz frequency gets in resonance to the torsional vibration mode.

cond-mat.mes-hall↗