Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

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Louisnard Fernand

Ph.D Student

E-mail : fernand.louisnard[AT]irsamc.ups-tlse.fr

Address : Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 4, France

Office : 221 Building 3R1B4

Phone :

Fax :


2018 - 2021 : Ph.D in Theoretical chemistry
Paul Sabatier University, Laboratoire de Chimie et Physique Quantiques (LCPQ), Toulouse, FRANCE.
Exploration of energetic landscapes and nuclear quantum effects : A Parallel-Tempering Path-Integral Molecular Dynamics approach.
Director : Aude Simon
Co-director : Jérôme Cuny

2017 - 2018 Master 2 in Theoretical chemistry and computational modelling,
TCCM ERASMUS Mundus Master, Valencia, SPAIN.

2016 - 2017 : Master 1 in Theoretical chemistry and modelling,
Paul Sabatier University, Toulouse, FRANCE.

2012 - 2015 : Bachelor in chemistry "Parcours spéciaux",
Paul Sabatier University, Toulouse, FRANCE.

- Full curriculum vitae (french)

- Full curriculum vitae (english)



I am developping methods (Path Integral Molecular Dynamics (PIMD), asynchronous Replica Exchange Molecular Dynamics (REMD) and (Replica Exchange Path Integral Molecular Dynamics (PIREMD) to enhance Molecular Dynamic simulations on the deMonNano code (which is a DFTB code) and the deMon2k code (a DFT code). Using the right parallelization method for their implementation, they fit perfectly the architecture of supercomputers and show a great scaling peformance.

In the second part of my Ph.D I will use these methods to determine the impact of Nuclear Quantum Effects (NQEs) on :
- neutral and protonated water clusters
- proton transfer on water clusters
- the behavior of protons adsorbed on metals surfaces such as silver, gold or ruthenium
- the absorption and emission properties of simple organic molecules in aqueous solvant.

- Full publication list


L1 Level :

- 2018-2019 Physique S2 Rebondir (27h Cours/TD)

L2 Level :

- 2018-2019 Atomistique et liaison chimique I L2 Parcours Spéciaux (4h Cours/TD)

L3 Level :

- 2018-2020 Structure Géométrique et Réactivité L3 Chimie (14h TD)
- 2018-2020 Thermodynamique et Cinétique L3 Chimie (20h TP)

Schools :

- 2019 Molecular Dynamics TCCM Winter School School for advanced sciences of Luchon, Luchon-Superbagnères, FRANCE


- MPI implementation of the Parallel-Tempering Molecular Dynamics (PTMD) approach in deMon2k.
F. Louisnard, J. Cuny, A. Simon
19th deMon developpers Workshop, Fréjus (France), May 2019
- Synchronous and Asynchronous implementation of the Parallel-Tempering Molecular Dynamics method in the codes deMonNano and deMon2k
F. Louisnard, J. Cuny, A. Simon
Les Toulousaines du Calcul Atomique et Moléculaire" –TouCAM, Toulouse (France), November 2019