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SUMMARY:Wavefunction based correlation methods for molecular condensed pha
 se systems - Professor Jürg Hutter\, University of Zurich
DTSTART:20201104T143000Z
DTEND:20201104T153000Z
UID:TALK150583@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Simulation of molecular condensed phase systems require an acc
 urate description\nof the interaction energy landscape. Rather large effec
 ts in local structure and\nphase behavior can be triggered by subtle chang
 es or slight inaccuracies\nin the interaction potentials.\nAn accurate sim
 ulation of the interaction forces requires a balanced calculation of\nstro
 ng and weak\, short-range and long-range components. Wavefunction based co
 rrelation\nmethods can help to achieve the necessary accuracy to make prog
 ress in the\ndescription of molecular condensed phase systems. We have rec
 ently succeeded in\nmaking such methods (MP2\, dRPA\, double-hybrid DFT) a
 vailable and have applied them\nto molecular solids and liquids. These app
 lications showed the potential of the\nwavefunction methods\, but also poi
 nted to severe problems that have to be addressed.\nThese problems\, addre
 ssed by our most recent developments\, include basis set\ndependence\, sys
 tem size and sampling convergence.
LOCATION:Zoom - Meeting ID: 933 6001 1482 Passcode: 782662
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