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SUMMARY:How to best use TDDFT in Ehrenfest dynamics - Neepa Maitra\, Rutge
 rs University
DTSTART:20211122T160000Z
DTEND:20211122T163000Z
UID:TALK162334@talks.cam.ac.uk
CONTACT:Dr Christoph Schran
DESCRIPTION:Due to its favorable system-size scaling\, time-dependent dens
 ity functional theory within an Ehrenfest scheme is often used to simulate
  coupled electron-ion dynamics. This can be done in two ways that are in p
 rinciple identical: propagating time-dependent electronic Kohn-Sham equati
 ons or propagating electronic coefficients on surfaces obtained from linea
 r-response. We discuss how use of an approximate functional in practise le
 ads to qualitatively different dynamics in the two approaches due to their
  probing of the functional in different domains and show why the latter ap
 proach is more accurate. The general idea has implications for any non-per
 turbative dynamics simulations using TDDFT: if you can reformulate it in t
 erms of linear response quantities\, your results will be more reliable. 
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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