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We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good agreement with ab initio calculations and which may be applied to a large number of molecules. The voltage dependence of the molecular levels is mainly linear with slopes intimately related to the electronic structure of the molecules. We emphasize that the response to the applied voltage is an important feature which governs the behavior of a molecular device.
We present a novel open-source Python framework called NanoNET (Nanoscale Non-equilibrium Electron Transport) for modelling electronic structure and transport. Our method is based on the tight-binding method and non-equilibrium Greens function theory
In the first work of this series [physics/0204035] it was shown that the conformational space of a molecule could be described to a fair degree of accuracy by means of a central hyperplane arrangement. The hyperplanes divide the espace into a hierarc
By deriving a tight-binding model, we demonstrate a mechanism of forming a nodal line of Dirac points in a single-component molecular conductor [Pt(dmtd)$_2$] [Zhou {it et al.}, Chem. Commun. {bfseries 55}, 3327 (2019)], consisting of HOMO and LUMO.
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method.
In a previous work a procedure was decribed for dividing the $3 times N$-dimensional conformational space of a molecular system into a number of discrete cells, this partition allowed the building of a combinatorial structure from data sampled in mol