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.

Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme / M. Ceotto, Y. Zhuang, W.L. Hase. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 138:5(2013 Feb 06), pp. 054116.1-054116.13.

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

M. Ceotto
Primo
;
2013

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.
semiclassical; Hessian; dynamics; spectrum; SCIVR
Settore CHIM/02 - Chimica Fisica
6-feb-2013
http://jcp.aip.org/resource/1/jcpsa6/v138/i5/p054116_s1
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/217603
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