Jones Seminar: Accelerated Materials Design Using High-throughput First Principles Computations

Optional ZOOM LINK
Meeting ID: 961 8109 4666
Passcode: 005351

Materials are central to many technologies from energy storage and production to electronics as well as emerging fields such as quantum computing and communication. Traditionally, materials science and engineering has relied on trial and error and serendipity in a long and cumbersome process. The advent of first principles computations, which solve the equations of quantum mechanics to predict materials properties, has revolutionized the field and offered a path towards more targeted and computationally-driven materials design.

I will outline our recent efforts showing how first principles modeling can help design better materials working hand-in-hand with experimentalists. A focus will be on the use of high-throughput computational techniques to build a database of materials properties.

The talk will be divided in four topics:

1. electronic and phonon transport to design materials for electronics and thermoelectrics
2. defect design for photovoltaic and quantum information science applications
3. alloy and magnet design
4. materials for photocatalysis

I will end by discussing our efforts to disseminate data through the Materials Project and the future of the field including the growing importance of machine learning.

About the Speaker(s)

Geoffroy Hautier
Hodgson Family Associate Professor of Engineering, Dartmouth

Professor Hautier obtained his PhD from MIT in 2011 and became assistant professor in 2014 at UCLouvain in Belgium. Since 2020, he has been the Hogdson Family Associate Professor of Engineering at Dartmouth. His research group focuses on high-throughput computational materials discovery and design in various fields from hydrogen production, to photovoltaics, electronics and quantum information science. Hautier is one of the early developers and co-PI of the Materials Project, a freely-accessible high-throughput computational database. He is associate editor for npj Computational Materials, and co-founder and chief scientific officer of the startup Matgenix. Hautier has authored more than 130 peer-reviewed publications which have been cited over 30,000 times.

Contact

For more information, contact Amos Johnson at amos.l.johnson@dartmouth.edu.