Register Here:
https://harvard.zoom.us/webinar/register/WN_q8rI_YJWS2GiLNyxVADNKA

Recent progress in combining density functional theory with kinetic equations are enabling spectacular advances in computing electron dynamics in materials from first principles. Yet, quantum materials – both topological and correlated – present new challenges for these calculations due to their complex atomic structures and electronic interactions.

I will present our recently developed methods to compute electron interactions and transport from first principles. We will show how these advances enable accurate calculations of charge and spin dynamics, both in conventional semiconductors and oxides and in quantum materials. The talk will focus on:

1) First-principles calculations of charge transport providing insight into the microscopic mechanisms governing the electrical properties of materials. I will discuss challenges for investigating complex and quantum materials, including those with polar bonds, structural phase transitions, strong electron-phonon interactions leading to polaron formation, spin-orbit coupling, and strong electron correlations.

2) Precise calculations of electronic spin relaxation times, using a new approach to compute and analyze spin-phonon interactions. We will also introduce first principles methods to investigate electron-defect interactions (and the associated low-temperature transport) as well as calculations of transport in magnetic fields.

3) Finally, I will highlight our development of an open source code, PERTURBO, that makes these new computational methods and workflows available to the community. The code’s unique capabilities, which will be described, equip us with broadly applicable quantitative tools to investigate electron interactions and dynamics in quantum materials.