University of Cambridge > > Lennard-Jones Centre > How to best use TDDFT in Ehrenfest dynamics

How to best use TDDFT in Ehrenfest dynamics

Add to your list(s) Download to your calendar using vCal

If you have a question about this talk, please contact Dr Christoph Schran.

Due to its favorable system-size scaling, time-dependent density 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 principle identical: propagating time-dependent electronic Kohn-Sham equations or propagating electronic coefficients on surfaces obtained from linear-response. We discuss how use of an approximate functional in practise leads to qualitatively different dynamics in the two approaches due to their probing of the functional in different domains and show why the latter approach is more accurate. The general idea has implications for any non-perturbative dynamics simulations using TDDFT : if you can reformulate it in terms of linear response quantities, your results will be more reliable.

This talk is part of the Lennard-Jones Centre series.

Tell a friend about this talk:

This talk is included in these lists:

Note that ex-directory lists are not shown.


© 2006-2024, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity