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SUMMARY:Generalization of Quasicentroid Molecular Dynamics to complex syst
 ems - Vijay Ganesh Sadhasivam\, University of Cambridge
DTSTART:20210217T150000Z
DTEND:20210217T153000Z
UID:TALK153862@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Recently\, a new approximate method called ‘Quasicentroid Mo
 lecular Dynamics (QCMD)’ was developed for the dynamical simulation of c
 ondensed-phase systems such as liquid water and ice. The success of QCMD i
 n being an accurate approximation to Matsubara dynamics\, called for the e
 xtension of the method to other rigid molecular systems such as ammonia an
 d methane. In this talk\, we explore prospective methods that generalize Q
 CMD which can potentially be used to simulate such systems. One such metho
 d adopts the same theoretical framework as QCMD\, but defines quasicentroi
 ds in terms of relative bond-angle coordinates and is thus named ‘Bond-A
 ngle Quasicentroid Molecular Dynamics’ (BAQCMD). Preliminary numerical r
 esults on condensed-phase water and ammonia show that BAQCMD exhibits arti
 ficial frequency shifts in the bend mode spectra\, whose origin is similar
  to that in Centroid Molecular Dynamics (CMD)\, while getting the stretch 
 mode spectrum right. Another approach towards generalization of QCMD uses 
 the bonds and bond angles in the molecules instead of relative bond-angles
  to define quasicentroids\, in contrast to the BAQCMD approach. Currently\
 , efforts are underway to check the accuracy of this method in approximati
 ng Matsubara dynamics. 
LOCATION:Zoom: Meeting ID: 971 8360 9971 Passcode: 458262
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