Center for Predictive Simulation of Functional Materials

A DOE Basic Energy Sciences Computational Materials Sciences Center

The Center for Predictive Simulation of Functional Materials develops, applies, validates, and disseminates parameter-free methods, open source codes, and scientific data to predict and explain the properties of functional materials for energy applications. The Center aims to quantitatively predict, analyze, and eventually design functional materials with tailored properties that will accelerate new materials development and bring enabling and essential clarity to our modeling and understanding of functional materials.

For details of the open-source QMCPACK code developed by the Center, including tutorials, see https://qmcpack.org