High-Throughput Calculation of Materials Properties at Finite Temperature

PI Chris Wolverton, Northwestern University
Co-PI Yi Xia, Portland State University
Wolverton INCITE 2025
Project Description

While evidently useful in materials design, current computational materials databases are mostly only available at zero temperature. Using a recently developed lattice dynamics method, this project aims to compute dynamical materials properties at finite temperature in a high-throughput fashion for thousands of compounds in the Open Quantum Materials Database.

Allocations