Arash Mostofi (Imperial College London), Co-Director at the Thomas Young Centre sits on the Board of Trustees and the Scientific Advisory for Psi-k, a Europe-based, worldwide network of researchers working on the advancement of first-principles computational materials science. Its mission is to develop fundamental theory, algorithms, and computer codes in order to understand, predict, and design materials properties and functions. Theoretical condensed matter physics, quantum chemistry, thermodynamics, and statistical mechanics form its scientific core. Applications encompass inorganic, organic and bio-materials, and cover a whole range of diverse scientific, engineering, and industrial endeavours. Key activities of Psi-k are the organization of conferences, workshops, tutorials and training schools as well as the dissemination of scientific thinking in society.

In 2021 Psi-k came together with the Thomas Young Centre, CCP9, CCP5, CCPBioSim, the Materials Chemistry Consortium (MCC) and the UK Car-Parrinello Consortium (UKCP) to hold a joint conference which brought together researchers working in all aspects of theory and simulation of materials and molecular systems