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

42 Citations (SciVal)

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

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10.1016/j.cplett.2010.02.068

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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.",

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AU - Frankcombe, Terry J.

AU - Collins, Michael A.

AU - Worth, Graham A.

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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.

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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

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