Shifted-update rotation wavepacket propagation with a laser pulse

Marja Engel, Martin Gruebele

Research output: Contribution to journalArticlepeer-review


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 languageEnglish (US)
Pages (from-to)368-372
Number of pages5
JournalChemical Physics Letters
Issue number4-6
StatePublished - Jan 12 2007

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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