Abstract

Electronic-structure simulations provide powerful capabilities to understand, predict, and design the properties and performance of novel materials and devices, and can nowadays support, streamline, and sometimes even inspire experimental efforts.

I will argue how functional formulations of the electronic-structure problem are needed to capture the complexity of realistic systems, with examples ranging from mixed-valence ground states to charged excitations and spectroscopies. Importantly, the quest to provide accurate microscopic descriptions of macroscopic properties can even inspire novel physical formulations; I’ll use here examples taken from transport theories of solids. Last, the reliability of automated simulations allows for systematic and even effortless explorations of materials space, enabling the discovery of novel materials with targeted properties.

These points highlight the bright future and opportunities arising from digitally-driven science, both for scientific discovery and technological innovation, but also as a powerful and democratic instrument that can be shared worldwide at the flick of a button.

link to Teams Livestream of lecture

Please do not join event before 4pm on 21st April.