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Inverse Design

The NREL Computational Science Center collaborates with the High Throughput and Inverse Band Structure (HT/IBS) Group within the Center for Inverse Design (CID) to research, design, and create materials with given target properties.

The Center for Inverse Design is an Energy Frontier Research Center of the U.S. Department of Energy Office of Science. To address a crucial scientific grand challenge, the Center is pursuing a new approach to material science. Rather than using the conventional direct approach ("Given the structure, find the electronic properties"), we are using a "materials by inverse design" approach ("Given the desired property, find the structure").

Illustration of a blue arrow pointing to a graphic with three curved lines that represent an electronic structure and blue arrow pointing to a red and blue balls that represent an atomic configuration.

Comparison of the "materials by inverse design" approach (left to right) versus the conventional approach (right to left).

NREL's HT/IBS researchers: Stephan Lany, Haowei Peng, Vladan Stevanovic, Peter Graf, Jun-Wei Luo, Liping Yu, Xuiwen Zhang