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Portail > Offres > Offre UMR5626-ANTSCE-006 - Ingénieur (H/F) Développement d'une bibliothèque de calcul pour la chimie quantique

Engineer (H/F) Development of a library for quantum chemistry

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : mercredi 5 octobre 2022

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General information

Reference : UMR5626-ANTSCE-006
Workplace : TOULOUSE
Date of publication : Wednesday, September 14, 2022
Type of Contract : FTC Technical / Administrative
Contract Period : 12 months
Expected date of employment : 2 January 2023
Proportion of work : Full time
Remuneration : Between 2583 and 2966€ brut/month depending on experience
Desired level of education : PhD
Experience required : Indifferent


The engineer will develop, test and validate a HPC library for quantum Monte CArlo simulations, in the context of the TREX european center of excellence (H2020-952165).
This library will be adapted to exascake supercomputers.
He/she will be supervised by the person in charge of TREX in the laboratory, in collaboration with the other european teams within TREX.


- Analysis of computational kernels
- Participation to the definition of an API
- Clear implementation of the kernels in a library, collaborating with the other researchers
- Replacement of the kernels of the codes by calls to the library
- Implementation of HPC versions of the library, in collaboration wiith HPC engineers (C/C++, cuda, one-API, etc)


- PhD in computer science, computationsal chemistry or physics, with a large component in HPC
- Good level of english (spoken and written)
- Environement : Linux
- Mastering C/C++, Fortran, Python
- Standard tools for parallel programming (MPI, OpenMP)
- GPU accelerators programming
- Tools: Git and continuous integration

Work Context

The research work will be done mainly at the laboratoire de Chimie et Physique Quantiques in Toulouse. Howver, the person hired will have to visit other partners of the project (Germany, Netherlands, Italy, France).

Additional Information

TREX is a European Center of Excellence (CoE) federating European scientists, HPC centers, and SMEs. It aims at developing, promoting, and maintaining open-source high-performance software solutions in the field of quantum chemistry, that are ready to take advantage of upcoming exascale architectures.

Quantum Monte Carlo (QMC) methods account for the fully correlated nature of the quantum electronic problem and offer an extremely accurate and systematically improvable solution of the Schrödinger equation. QMC calculations are extremely demanding from the point of view of computational resources and calculations are generally carried out thanks to the massively parallel character of the underlying algorithms.

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