Mathematics and Computation in Molecular Simulation

The mission of the CECAM node “Mathematics and Computation in Molecular Simulation” (DE-MMS) is to bring scientific computing to a leading role in the development and application of computational methods in atomistic and molecular simulation.

Specific topics of research at the participating institutions are:

  • Optimised numerical algorithms for simulation and control
  • Advanced data analyses for molecular systems
  • Methods for electronic structure calculations
  • Multi-scale modelling and simulation of complex molecular systems
  • Energy-efficient high-performance computing
  • Emerging computing paradigms and innovative hardware

What is CECAM?

CECAM (Centre Européen de Calcul Atomique et Moléculaire) promotes fundamental research on advanced computational methods and their application to important problems in frontier areas of science and technology. This includes the organization of scientific workshops in emerging areas, advanced schools to train at the graduate and postdoctoral level, workshops on algorithmic and software development, the development of collaborative research projects for Europe and beyond, and the sponsorship of an international visitors program.