University of Cambridge > > 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

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First Year PhD Report 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.

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