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Date: Wed Oct 31 18:06:53 2018
Subject: 18.10.31 High-Performance Computing and Molecular Dynamics: research engineer at Sorbonne University, Paris, France
Host laboratories:

1-LCT, Sorbonne Universite, Tour 12-13 4eme etage, CC 137, 
4 Place Jussieu 75252, Paris Cedex 05, France.

2- ISCD, Sorbonne Universite, Tour 33-34, 2eme etage, CC 380, 
4 Place Jussieu, 75252 Paris Cedex 05, France.

Contact :Prof. Jean-Philip Piquemal tel : + 33 (0) 1 442 7 25 04, 

Email : jean-philip.piquemal{:}

Research description

This position (1 year-Renewable) is proposed to strengthen an activity in 
scientific computing at the interface between theoretical chemistry and 
applied mathematics. The research activity will require the involvement of 
the engineer in the software development activities in theoretical chemistry
 (molecular dynamics with Tinker-HP and electronic structure codes), in 
order to further optimize the existing codes on high-performance 
computing architectures (MPI) and GPUs (CUDA & OpenACC). The research 
activity will take place at Sorbonne University in conjunction with the 
Laboratory of theoretical chemistry (LCT, UMR 7616) and the Institute of 
Computational and Data Sciences (ISCD, Sorbonne University Institute). 
The engineer recruited must also be involved in the relations or 
collaborations of the Labex Calsimlab (Excellence Laboratory) mainly at 
the Chemistry-Mathematics -High Performance computing interface 
(collaborations with the LJLL, LIP6 laboratories at Sorbonne University 
and INRIA...). He/she will have to justify the ability to conceive, 
animate and pilot activities related to non-strictly disciplinary. The 
candidate (mathematical engineer or HPC specialist) will have to 
possess a solid experience in the implementation of scientific computing,
preferably in link with computational chemistry. He/she will already 
have a recognized scientific activity in this field. The candidate will 
show an interest  proven by publications  for applications of scientific
computing to chemical physics. He/she will have to play an important role
in collaborating on research projects related to several 
disciplines: chemistry, Mathematics, and computer science.


Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale
 Simulations of Large Complex Systems with Advanced Polarizable Force 
Fields. L. Lagardre, L.-H. Jolly, F. Lipparini, F. Aviat, B. Stamm, 
Z. F. Jing, M. Harger, H. Torabifard, G. A. Cisneros, M. J. Schnieders,
 N. Gresh, Y. Maday, P. Ren, J. W. Ponder, J.-P. Piquemal, 
Chem. Sci., 2018, 9, 956-972. DOI: 10.1039/C7SC04531J (Open Access)

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