Wavefunction based correlation methods for molecular condensed phase systems – Professor Jürg Hutter, University of Zurich

November 4, 2020 @ 2:30 pm – 3:30 pm
link to be announced
Lisa Masters

Simulation of molecular condensed phase systems require an accurate description
of the interaction energy landscape. Rather large effects in local structure and
phase behavior can be triggered by subtle changes or slight inaccuracies
in the interaction potentials.
An accurate simulation of the interaction forces requires a balanced calculation of
strong and weak, short-range and long-range components. Wavefunction based correlation
methods can help to achieve the necessary accuracy to make progress in the
description of molecular condensed phase systems. We have recently succeeded in
making such methods (MP2, dRPA, double-hybrid DFT) available and have applied them
to molecular solids and liquids. These applications showed the potential of the
wavefunction methods, but also pointed to severe problems that have to be addressed.
These problems, addressed by our most recent developments, include basis set
dependence, system size and sampling convergence.

Leave a Reply

Your email address will not be published. Required fields are marked *