The Physical Chemistry Modelling Team (PCMT) uses and develops methods in the fields of molecular modelling, in a highly interdisciplinary environment, merging elements of theoretical chemistry and molecular physics with numerical analysis/scientific computing tools. Very different time-scales are involved in the type of systems of our interest which lie at the border of quantum and classical mechanics. Ranging from the atomic/molecular scales where quantum effects are predominant up to the nanoscale, we use of quantum chemical and nuclear quantum dynamical methods and combine them with classical molecular dynamical ones. To this end, we develop and implement methods in the fields of relativistic quantum chemistry, nuclear quantum dynamics (in the context of the MCTDH methodology and related methods), mixed quantum-classical schemes, and classical dynamics with particular emphasis on the development of accurate classical interaction potentials. The investigated molecular systems are of greatly varying complexity, spanning the range of small molecules, solvated species, up to nanoscale particles (e.g. aerosols).

At University of Lille, the PCMT Team is part of the Hub 2 “Science for a Changing Planet” of I-SITE ULNE (1 team member in the Scientific Advisory Committee). It is a major member of the interdisciplinary project Contrat de plan État-Région CLIMIBIO, and of the LabEx CaPPA

The activities of the PCMT team are attached to the CNRS Institut de Physique (INP). At the same time, they are related to the research portfolio of the Institut National des Sciences de l’Univers (INSU), Ocean et Atmosphere division through the LabEx CaPPA and to the Astronomie et Astrophysique division through the National Program Physico-Chimie du Milieu Interstellaire

I. Dynamics of complex molecular systems

II. Molecular modelling of heavy elements

III. Methodological developments and modelling tools