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VERSION:2.0
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CALSCALE:GREGORIAN
X-WR-CALNAME:Novel First-Principles Tools for Electron Dynamics in Quantum 
 Materials
X-WR-TIMEZONE:Eastern Time (US & Canada)
BEGIN:VEVENT
DTSTAMP:20260912T230144Z
UID:tag:localist.com\,2008:EventInstance_36518875506650
DTSTART:20210428T173000Z
DTEND:20210428T183000Z
DESCRIPTION:Register Here:\nhttps://harvard.zoom.us/webinar/register/WN_q8r
 I_YJWS2GiLNyxVADNKA\n\n \n\nRecent progress in combining density functiona
 l theory with kinetic equations are enabling spectacular advances in compu
 ting electron dynamics in materials from first principles. Yet\, quantum m
 aterials – both topological and correlated – present new challenges fo
 r these calculations due to their complex atomic structures and electronic
  interactions. \n\nI will present our recently developed methods to comput
 e electron interactions and transport from first principles. We will show 
 how these advances enable accurate calculations of charge and spin dynamic
 s\, both in conventional semiconductors and oxides and in quantum material
 s. The talk will focus on: \n\n1) First-principles calculations of charge 
 transport providing insight into the microscopic mechanisms governing the 
 electrical properties of materials. I will discuss challenges for investig
 ating complex and quantum materials\, including those with polar bonds\, s
 tructural phase transitions\, strong electron-phonon interactions leading 
 to polaron formation\, spin-orbit coupling\, and strong electron correlati
 ons. \n\n2) Precise calculations of electronic spin relaxation times\, usi
 ng a new approach to compute and analyze spin-phonon interactions. We will
  also introduce first principles methods to investigate electron-defect in
 teractions (and the associated low-temperature transport) as well as calcu
 lations of transport in magnetic fields. \n\n3) 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 dy
 namics in quantum materials.
LOCATION:
SUMMARY:Novel First-Principles Tools for Electron Dynamics in Quantum Mater
 ials
URL;VALUE=URI:https://events.seas.harvard.edu/event/novel_first-principles_
 tools_for_electron_dynamics_in_quantum_materials
CATEGORIES:Colloquia / Seminar / Lecture
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