There is one PhD position in the Simulation and Modelization  group at Centro de Fisica de Materiales and Donostia Int. Phys. Center, Donostia-San Sebastian, Spain. 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.

Representative publications connected to this project would be 

10.1021/acsphotonics.5b00609

10.1088/0953-8984/28/21/214001

10.3390/computation3040616

10.1021/acs.nanolett.5b00759

10.1016/j.nimb.2014.11.080

Representative software packages of interest in this project would be

SIESTA      https://launchpad.net/siesta

GPAW        https://wiki.fysik.dtu.dk/gpaw/

OPENMX    http://openmx-square.org/

FIREBALL   https://github.com/fireball-qmd

MBPT_LCAO  http://mbpt-domiprod.wikidot.com/

pySCF        https://github.com/cfm-mpc/pyscf

Donostia is a lively city on Basque Atlantic coast with a vibrant scientific culture. Many scientific institutions are situated in Donostia and work in an open, international atmosphere.

Interested candidates can direct their applications to Peter Koval <[email protected]>. The application should include a curriculum, motivation letter and at least one letter of recommendation. The position is to be filled as soon as possible.