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PhD position in ab initio quantum transport mode ... (No replies)
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Extended title: Ab initio simulation of transport phenomena in atomic-scale junctions
Abstract:
We will develop a code for theoretical study of transport phenomena in open quantum nanosystems made of two generic macroscopic reservoirs connected by a single atomic-scale junction – the subject of great interest from both fundamental point of view but also for various technological applications. Two macroscopic electrodes could be, for example, semi-infinite metallic (magnetic) surfaces or two-dimensional materials (such as graphene) with in-plane transport regime, while a junction could be a chain of atoms or a single (magnetic) molecule. Several transport channels across a junction, such as electron or phonon (atomic vibrations) propagation, will be treated on the same quantum-mechanical footing using Non-equilibrium Green's functions formalism. The code will be based on realistic tight-binding model with parameters extracted from ab initio DFT (Density Functional Theory) calculations. The main DFT tool to be used is the Quantum ESPRESSO (QE) package – one of the most accurate electronic structure codes based on plane wave expansion of electronic wave functions. Our code will be an extension of quantum transport code PWCOND (which is a part of QE) to address more general transport phenomena and to treat larger scale quantum systems. It should allow, in particular, to evaluate electronic and thermal currents as a function of applied voltage or temperature gradients and thus to explore various thermoelectric phenomena. In addition, electron-electron or electron-phonon interactions inside the junction could be naturally incorporated into the model which would make possible to address also the Kondo physics or to investigate energy conversion and exchange mechanisms between electronic and phononic degrees of freedom.
Knowledge desired:
- DFT methods, tight-binding approaches, electron transport (Landauer formalism)
- Computational skills: Fortran, python
- Electronic structure codes: Quantum-ESPRESSO
Contact: Alexander Smogunov, [email protected]
Working place: CEA Saclay (FRANCE), SPEC (Lab of condensed matter physics)
More info:
http://www-instn.cea.fr/en/education-and-training/research-training/phd-programs/list-of-thesis-subjects/ab-initio-simulation-of-transport-phenomena-in-atomic-scale-junctions%2c19-0723.html