The prediction and design of materials and emergent behaviors require the ability to compute multiple properties, including the interaction of matter with light and external fields. To accomplish this goal, MICCoM develops novel methods and algorithms for electronic structure calculations and phase space sampling, couples classical and quantum codes, that are used on several high-performance computing architectures, including CPU and GPU based architectures and, for selected problems, quantum computers.

The materials’ properties (in black) of interest to the Center, together with methods used and developed (in red) in the Center and codes (within square brackets). Codes developed within MICCoM are in black while codes used by the MICCoM team and developed elsewhere are in gray: Qbox, WEST, SSAGES and PySSAGES, and pyCCE; QE (Quantum Espresso) ; pySCF; i-PI.