University of Cambridge > Talks.cam > Theory - Chemistry Research Interest Group > Realistic simulations of IR spectra using path-integrals: quasicentroid molecular dynamics

Realistic simulations of IR spectra using path-integrals: quasicentroid molecular dynamics

Add to your list(s) Download to your calendar using vCal

If you have a question about this talk, please contact Lisa Masters.

First Year PhD Report https://zoom.us/j/97542686010?pwd=OHY3Mzd6NUptaHpzTDJkOUY2QTFzZz09 Meeting ID: 975 4268 6010 Passcode: 417918

Path-integral based methods combine quantum statistics with classical dynamics to offer a computationally feasible way of introducing nuclear quantum effects into molecular dynamics simulations. A variety of path-integral methods are available, but many are known to perform poorly when estimating certain quantities. A key problem is the introduction of an artificial frequency shift when calculating infrared spectra. Quasicentroid molecular dynamics (QCMD) is a new path-integral method that circumvents this issue giving both accurate lineshapes and frequencies. This talk will 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 the advantages and disadvantages of the method.

This talk is part of the Theory - Chemistry Research Interest Group series.

Tell a friend about this talk:

This talk is included in these lists:

Note that ex-directory lists are not shown.

 

© 2006-2022 Talks.cam, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity