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CATEGORIES:Lennard-Jones Centre
SUMMARY:How to best use TDDFT in Ehrenfest dynamics - Neep
 a Maitra\, Rutgers University
DTSTART;TZID=Europe/London:20211122T160000
DTEND;TZID=Europe/London:20211122T163000
UID:TALK162334AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/162334
DESCRIPTION:Due to its favorable system-size scaling\, time-de
 pendent density functional theory within an Ehrenf
 est scheme is often used to simulate coupled elect
 ron-ion dynamics. This can be done in two ways tha
 t are in principle identical: propagating time-dep
 endent electronic Kohn-Sham equations or propagati
 ng electronic coefficients on surfaces obtained fr
 om linear-response. We discuss how use of an appro
 ximate functional in practise leads to qualitative
 ly different dynamics in the two approaches due to
  their probing of the functional in different doma
 ins and show why the latter approach is more accur
 ate. The general idea has implications for any non
 -perturbative dynamics simulations using TDDFT: if
  you can reformulate it in terms of linear respons
 e quantities\, your results will be more reliable.
  
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pY
 SHptUXlRSkppQT09
CONTACT:Dr Christoph Schran
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