The aim of this activity group is to promote mathematical aspects of modeling and numerical computations in theoretical chemistry, physics, materials science and computational biology (bio-informatics). We define the group’s research interest broadly by the mathematical analysis, development and implementa- tion of methods describing matter at an atomistic scale with particular empha- sis on traditional elements of applied mathematics: modeling, well-posedness and stability, convergence, algorithmic details and complexity, and efficient im- plementations. We explicitly target models based on quantum, classical and stochastic/statistical theories, as well as data-driven inverse problems arising in the inferrence of atomic structure from, say, X-ray or cryo-EM images.