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Computational condensed matter physics: Electron ... (No replies)

6 months ago
kovalp 6 months ago

There is one PhD position in the Simulation and Modelization group at Centro
de Fisica de Materiales and Donostia Int. Phys. Center. The successful
candidate will work on the development of an efficient methodology to
predict/simulate the excitation spectra of complex systems where spin degrees
of freedom become important, like large organo-metallic complexes relevant in
photovoltaics and nanoelectronics or new 2D materials like dichalcogenides.
We are employing Hedin's GW approximation (GWA) followed by a solution of
Bethe-Salpeter Equation (BSE). The GWA/BSE methodology goes beyond
standard approaches of density-functional theory (DFT) and time-dependent
DFT (TDDFT) and provides a description of the electron excited states
comparable to wave-function-based methods such as "golden standard of
quantum chemistry" --- coupled-cluster approximation.
The work will be performed under the supervision of Dr Daniel Sanchez-Portal
and Dr Peter Koval, in a collaboration with Prof. Andres Arnau (UPV/EHU, San
Sebastian, Spain) and Prof. Roland Hayn (IM2NP, Marseille, France). The
student will apply and develop ab-initio methods to simulate the electronic
structure and excited states properties of finite and extended systems within the
framework of numerical atomic orbitals (NAO). NAOs are widely used in
quantum mechanics/molecular mechanics (QM/MM) simulations because they
make possible a parsimonious description of the electronic degrees of freedom
allowing for a fast solution of the constituents described with QM.
We are looking for a motivated candidate with a background in condensed
matter physics, interest in materials theory, good command of written and
spoken English. A knowledge of electronic structure methods (DFT/Hartree-
Fock) is essential. A familiarity with modern programming languages such as
Python, Fortran, C/C++ is desirable.

Contact person: Peter Koval ([email protected])

Deadline for applications January 26, 2018.

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Ab initio (from electronic structure) calculation of complex processes in materials