The Midwest Integrated Center for Computational Materials (MICCoM) develops and disseminates interoperable computational tools - open source software, data, simulation templates, and validation procedures - that enable simulations and predictions of properties of functional materials for energy conversion and of solid-state materials for quantum information science. The distinctive features of the center are:
We celebrated the successes and friendship of Marco Govoni who is leaving to take a professorship at the University of Modena and Reggio Emilia in Italy.
code interoperability extends the scope of quantum simulations: govoni, whitmer, de pablo, gygi, galli collaboration.
A combination of atomistic models, enhanced sampling simulations, and density functional theory calculations reveals the formation and pathway of key qubit candidates in SiC.
Machine learning dielectric screening for the simulation of excited state properties of molecules and materials: Govoni, Galli collaboration.
Quantum simulations of materials on near-term quantum computers: Galli, Govoni collaboration. Featured story
Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation. Research Highlight
Open source software Qresp: “Curation and Exploration of Reproducible Scientific Papers” facilitates the organization, annotation and exploration of data in scientific papers. M. Govoni, et al, Sci. Data, 6:190002, (2019).
Featured story;
Research Highlight
Software for many-body perturbation theory simulations
Software for first principles molecular dynamics simulations
Software for reactive pathway identification and free energy measurements with classical molecular dynamics
Members of the MICCoM directorate: Giulia Galli, Juan de Pablo, François Gygi, Marco Govoni, and Jonathan K. Whitmer
