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SUMMARY:Liquid Water at Coupled Cluster Accuracy - Professor Dominik Marx\
 , Ruhr-University Bochum
DTSTART:20240221T143000Z
DTEND:20240221T153000Z
UID:TALK203551@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:I will focus on our recent methodological advances that allow 
 \nus to perform converged path integral simulations of \ncondensed phase s
 ystems at coupled cluster accuracy as \ndemonstrated for liquid water. Thi
 s progress is enabled by \ngenerating many-body interactions in the framew
 ork of \nhigh-dimensional neural network potentials that have been \ntrain
 ed based on CCSD (T) electronic structure calculations \nof finite systems
 \, thus transferring "Gold Standard" \nquantum-chemical accuracy from the 
 gas to the liquid phase. \nI will show how that Coupled Cluster Molecular 
 Dynamics method\, \nCCMD\, can be applied to quantify H/D isotope effects 
 on key \nstructural and dynamical properties of water\, thereby \nresolvin
 g ongoing controversies. 
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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