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SUMMARY:Matsubara Fluctuations and their Effects on Infrared Spectra - Raz
  Benson\, University of Cambridge
DTSTART:20181017T131500Z
DTEND:20181017T133500Z
UID:TALK109660@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:In the last few decades\, successful new methodologies based o
 n path integrals have emerged for including nuclear quantum effects in sim
 ulations of condensed-phase molecular dynamics. These include centroid mol
 ecular dynamics (CMD) and similar methods that combine exact\, quantum Bol
 tzmann statistics with classical dynamics. Recently\, such methods were pl
 aced on a firm theoretical footing with the conception of Matsubara dynami
 cs\, although this is not itself a practical method since it suffers a sev
 ere sign problem. The fluctuation terms that arise in the Matsubara dynami
 cs framework are approximated only crudely by CMD and other approaches\, i
 n order to circumvent the sign problem. Using a simplified model of an OH 
 molecule\, we assess the regimes in which it is necessary to take account 
 of these fluctuations more explicitly for the accurate prediction of infra
 red spectra.\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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