CECAM - Gestion

Center

CECAM - Gestion, short for Centre Europeen de Calcul Atomique et Moleculaire - Gestion, promotes fundamental research on advanced computational methods and their application to important problems in frontier areas of science and technology. With 27 institutions from 14 European countries, China, and the United States supporting its mission, CECAM focuses on atomistic and molecular simulations, extending to materials science, biology, and medicinal chemistry. The organization plays a crucial role in advancing computer simulation as a third way of doing science, bridging theory and experiment. CECAM's activities include organizing scientific workshops, advanced schools, algorithmic and software development workshops, collaborative research projects, and an international visitors program. With 18 nodes established across Europe, Israel, and the US, CECAM continues to evolve its scope to address emerging areas such as multiscale modeling, data-driven initiatives, machine learning, and artificial intelligence. By fostering exciting activities and collaborations, CECAM aims to inspire and enrich the computational science community, contributing to the transmission of its values to future generations of scientists.

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Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.