Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme

Michele Ceotto, Yu Zhuang, William L. Hase

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

This paper shows how a compact finite difference Hessian approximation scheme can be proficiently implemented into semiclassical initial value representation molecular dynamics. Effects of the approximation on the monodromy matrix calculation are tested by propagating initial sampling distributions to determine power spectra for analytic potential energy surfaces and for "on the fly" carbon dioxide direct dynamics. With the approximation scheme the computational cost is significantly reduced, making ab initio direct semiclassical dynamics computationally more feasible and, at the same time, properly reproducing important quantum effects inherent in the monodromy matrix and the pre-exponential factor of the semiclassical propagator.

Original languageEnglish
Article number054116
JournalJournal of Chemical Physics
Volume138
Issue number5
DOIs
StatePublished - Feb 7 2013

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