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Post-doc position available at Sorbonne Universi ... (No replies)

mhellgren
7 years ago
mhellgren 7 years ago
Polymorphism of glass-forming oxides
 
Starting date: ~Sept. 2018
 
Duration: 2-3 years
 
Institute:
Institute of Mineralogy, Materials Science and Cosmochemistry (IMPMC),
Sorbonne University, Campus Pierre and Marie Curie
4 place Jussieu
75005 Paris - France
 
Project:

The possibility for a substance to form several distinct crystalline phases is a very broad phenomenon with tremendous implications for materials sciences. These crystals may display relatively comparable cohesive energies and thus even fine contributions to these energies must be captured for an accurate description of polymorphism. We recently showed that the van der Waals contribution to the energy is significant in glass-forming oxides such as SiO2 and B2O3 and that various DFT based approaches provide quite different physical pictures. In order to deal with the different challenges associated with polymorphism we will in this project develop a beyond-RPA electronic structure approach. This will allow us to determine the relative energies of several recently predicted crystal phases of boron oxide, for which the lack of experimental data renders the need of high-level calculations mandatory.

 
IMPMC is a multidisciplinary research institute for materials science, earth science and biophysics, located in the centre of Paris. The post-doctoral researcher will join the quantum theory of materials team that holds a strong expertise in advanced ab-initio modeling of correlated materials.
 
Qualifications:
PhD degree and strong background in computational materials science and code development. Experience with advanced methods such as RPA or GW is a merit.
 
Contact:
Maria Hellgren, [email protected]
Guillaume Ferlat, [email protected]
Lorenzo Paulatto, [email protected]
 
Application:
Send a CV and a cover letter to: [email protected]



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