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CATEGORIES:Colloquia / Seminar / Lecture
DESCRIPTION:Register Here:\nhttps://harvard.zoom.us/webinar/register/WN_q8r
I_YJWS2GiLNyxVADNKA\n\n \n\nRecent progress in combining density functional
theory with kinetic equations are enabling spectacular advances in computi
ng electron dynamics in materials from first principles. Yet\, quantum mate
rials – both topological and correlated – present new challenges for these
calculations due to their complex atomic structures and electronic interact
ions. \n\nI will present our recently developed methods to compute electron
interactions and transport from first principles. We will show how these a
dvances enable accurate calculations of charge and spin dynamics\, both in
conventional semiconductors and oxides and in quantum materials. The talk w
ill focus on: \n\n1) First-principles calculations of charge transport prov
iding insight into the microscopic mechanisms governing the electrical prop
erties of materials. I will discuss challenges for investigating complex an
d quantum materials\, including those with polar bonds\, structural phase t
ransitions\, strong electron-phonon interactions leading to polaron formati
on\, spin-orbit coupling\, and strong electron correlations. \n\n2) 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 as
sociated low-temperature transport) as well as calculations of transport in
magnetic fields. \n\n3) Finally\, I will highlight our development of an o
pen source code\, PERTURBO\, that makes these new computational methods and
workflows available to the community. The code’s unique capabilities\, whi
ch will be described\, equip us with broadly applicable quantitative tools
to investigate electron interactions and dynamics in quantum materials.
DTEND:20210428T183000Z
DTSTAMP:20240908T092818Z
DTSTART:20210428T173000Z
LOCATION:
SEQUENCE:0
SUMMARY:Novel First-Principles Tools for Electron Dynamics in Quantum Mater
ials
UID:tag:localist.com\,2008:EventInstance_36518875506650
URL:https://events.seas.harvard.edu/event/novel_first-principles_tools_for_
electron_dynamics_in_quantum_materials
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