Special Seminar: Molecular Modeling in the Age of AI—From energy materials to device simulations

**In-person seating is limited. Please arrive early or join via Zoom**

ZOOM LINK
Meeting ID: 964 9262 8162        
Passcode: 708675

Atomistic modeling, rooted in density functional theory and molecular dynamics, has been a cornerstone of materials science research for nearly four decades. This approach offers a magnifying lens into the atomistic texture of complex systems, enabling the interpretation of experimental data, elucidating structure-function relationships of materials, and exploring extreme conditions. However, on one hand, the efficacy of molecular simulations is hindered by the inherently high computational costs of electronic structure calculations, which restrict the size and complexity of systems accessible to accurate electronic structure calculations to a mere few hundred atoms. On the other hand, the use of empirical potentials grants access to billion-atom models, albeit at the expense of diminished accuracy and transferability. 

In this talk, I will illustrate how the integration of artificial intelligence (AI) is catalyzing a paradigm shift in materials modeling, conjugating accuracy, transferability, and computational efficiency. I will discuss the use of machine learning models to predict the stability of new intermetallic compounds for energy-related applications, and to probe the limit of heat transport in inorganic crystals. I will also illustrate the development and the application of ab initio quality machine-learning potentials to simulate materials crystallization at extreme conditions and thermal dissipation in electronic devices.

About the Speaker(s)

Davide Donadio
Professor of Chemistry, UC Davis

Davide Donadio is a theoretical materials scientist and professor of chemistry at UC Davis. He earned his PhD at the University of Milan with a thesis on silicate glasses for fiber optics. He moved on to study phase transitions and nanoscale heat transport as a postdoctoral fellow in the Parrinello group at ETHZ and as a staff scientist in the Galli group at UC Davis. From 2010 to 2015, Donadio led the Max Planck Research Group for "Theory of nanostructures" at the Max Planck Institute for Polymer Research in Mainz (Germany), where he focused on non-equilibrium processes at the nanoscale. In 2014, he was appointed Ikerbasque professor at DIPC (Donostia, Spain), and in 2015, he joined the faculty of the Department of Chemistry at UC Davis. 

Contact

For more information, contact Ashley Parker at ashley.l.parker@dartmouth.edu.