Strategies for materials design from atomistic simulations
2023.01.27 14:21 - Katarzyna KuźniarThe ever increasing power of digital computers and the maturity of atomistic simulation tools based on first principles calculations and molecular mechanics provide a unique opportunity to design new materials for engineering applications in silico. The main limitation is often found in the need to deal with much larger length scales and longer time scales than those allowed by atomistic simulations and, thus, novel strategies are required.