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SUMMARY:Realistic simulations of IR spectra using path-integrals: quasicen
 troid molecular dynamics - Christopher Haggard\, University of Cambridge
DTSTART:20220126T150000Z
DTEND:20220126T153000Z
UID:TALK168734@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Path-integral based methods combine quantum statistics with cl
 assical dynamics to offer a computationally feasible way of introducing nu
 clear quantum effects into molecular dynamics simulations. A variety of pa
 th-integral methods are available\, but many are known to perform poorly w
 hen estimating certain quantities. A key problem is the introduction of an
  artificial frequency shift when calculating infrared spectra. Quasicentro
 id molecular dynamics (QCMD) is a new path-integral method that circumvent
 s this issue giving both accurate lineshapes and frequencies. This talk wi
 ll introduce the family of path-integral methods and go into detail of the
  specifics of QCMD. We will then present results on the extension of QCMD 
 to polyatomic species\, using ammonia as a testing ground\, and discuss th
 e advantages and disadvantages of the method.
LOCATION:via zoom 
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