Large Scale Simulations of Heterogeneous Materials for Energy Conversion Applications

PI Giulia Galli, University of Chicago/Argonne National Laboratory
Project Description

The mission of the Midwest Integrated Center for Computational Materials (MICCoM), one of the computational materials science centers funded by DOE/BES, is to develop and disseminate open source software, validation procedures and data to predict and design functional materials for energy conversion processes. The Center’s vision is built on the premise that the discovery and design of innovative materials requires the ability to predict transport and dynamical properties of complex systems across multiple length scales.

The distinctive objectives of the center are to: (i) develop interoperable codes for simulation of materials at multiple length and time scales; (ii) focus on heterogeneous materials, inclusive of defects, interfaces and building blocks assembled out of equilibrium; (iii) focus on spectroscopic and transport properties. This project will undertake simulations to advance objectives (i) and (ii) for specific heterogeneous, semiconducting materials for solar and thermal energy conversion applications.