Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

Terry J. Frankcombe; Michael A. Collins; Graham A. Worth

doi:10.1016/j.cplett.2010.02.068

Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

Terry J. Frankcombe^*, Michael A. Collins, Graham A. Worth

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

37 Citations (Scopus)

Abstract

A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for demonstrable convergence of the quantum dynamics results from ab initio calculations. The photodissociation of NOCl is used as a test case.

Original language	English
Pages (from-to)	242-247
Number of pages	6
Journal	Chemical Physics Letters
Volume	489
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.02.068
Publication status	Published - 9 Apr 2010

Access to Document

10.1016/j.cplett.2010.02.068

Cite this

@article{fc3ab1c5d20c458583f203ce2fdf6dc8,

title = "Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets",

abstract = "A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for demonstrable convergence of the quantum dynamics results from ab initio calculations. The photodissociation of NOCl is used as a test case.",

author = "Frankcombe, {Terry J.} and Collins, {Michael A.} and Worth, {Graham A.}",

year = "2010",

month = apr,

day = "9",

doi = "10.1016/j.cplett.2010.02.068",

language = "English",

volume = "489",

pages = "242--247",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

TY - JOUR

T1 - Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

AU - Frankcombe, Terry J.

AU - Collins, Michael A.

AU - Worth, Graham A.

PY - 2010/4/9

Y1 - 2010/4/9

N2 - A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for demonstrable convergence of the quantum dynamics results from ab initio calculations. The photodissociation of NOCl is used as a test case.

AB - A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for demonstrable convergence of the quantum dynamics results from ab initio calculations. The photodissociation of NOCl is used as a test case.

UR - http://www.scopus.com/inward/record.url?scp=77950020777&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2010.02.068

DO - 10.1016/j.cplett.2010.02.068

M3 - Article

SN - 0009-2614

VL - 489

SP - 242

EP - 247

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

Abstract

Access to Document

Other files and links

Fingerprint

Cite this