Title: Héctor Vázquez: Conductance evolution in molecular dynamics simulations calculated using DFT
Number: 28/18
Status: Closing date exceeded
Begin: Čtvrtek, Květen 17, 2018 at 01:00
Tutor: Tomáš Novotný
Location: Thursday 17.5.2018 at 13:00, Ke Karlovu 5, Praha 2 in Seminar room F052

Thursday 17 May 2018 at 13:00 in Seminar room F052

Héctor Vázquez, Ph.D.

Molecular Transport Group, Institute of Physics, AS CR

Conductance evolution in molecular dynamics simulations calculated using DFT

Single molecule circuits, where an electrical current is passed across a molecule placed between two electrodes, are ideal systems for studying a range of quantum phenomena. Ab-initio transport calculations based on DFT-NEGF give a detailed description of transmission but their computational cost restricts this approach to a few structures.

In my talk I will describe an approximate method to calculate molecular conductance from a small cluster which includes the molecule. The reduced computational cost of this approximation enables the calculation of thousands of junction structures. When combined with Molecular Dynamics simulations, the evolution of junction structure and conductance can be simultaneously calculated. I will review previous approaches in the literature to calculate conductance for many geometries and discuss the present approximation. I will then show some results for conjugated systems for tens of thousands of geometries, which opens the way to analyze the relationship between molecular structure and conductance.

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