Shifted-update rotation wavepacket propagation with a laser pulse

Marja Engel; Martin Gruebele

doi:10.1016/j.cplett.2006.11.016

Shifted-update rotation wavepacket propagation with a laser pulse

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

Abstract

SUR is the simplest symplectic propagator applicable to quantum wavepacket propagation in the energy representation. We decompose the algorithm into unimodular modules that allow the implementation of complex, time-varying matrix elements. This allows the algorithm to be applied to the propagation of wavepackets coupled to a time-varying classical external field, without changing the scaling of the computational time with system size. An adaptive time step version of the algorithm is implemented.

Original language	English (US)
Pages (from-to)	368-372
Number of pages	5
Journal	Chemical Physics Letters
Volume	433
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2006.11.016
State	Published - Jan 12 2007

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "SUR is the simplest symplectic propagator applicable to quantum wavepacket propagation in the energy representation. We decompose the algorithm into unimodular modules that allow the implementation of complex, time-varying matrix elements. This allows the algorithm to be applied to the propagation of wavepackets coupled to a time-varying classical external field, without changing the scaling of the computational time with system size. An adaptive time step version of the algorithm is implemented.",

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