Laboratory
Institut de Physique Chimie
UMR 8000,
Université Paris Saclay, bâtiment 349,
91405 Orsay
Team Leader
Carine CLAVAGUERA
Permanent members
Federica AGOSTINI
Carine CLAVAGUERA
Michèle DESOUTER-LECOMTE
David LAUVERGNAT
Scientific activity
The research activity of the Theory and Simulation group is organized around four scientific axes. Quantum aspects are present at several levels, either through applications such as single molecular magnets based on lanthanides, or through the development of quantum approaches (quantum/classical, system/bath separation, sparse grid) enabling a large number of degrees of freedom to be handled.
© David Lauvergnat, 2022.
Figure: Modeling H2 encapsulated in a clathrate using a “sparse grid” quantum approach.