Communication: XFAIMS - EXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

Benoit Mignolet, Basile F E Curchod, Todd J. Martínez

Research output: Contribution to journalLetter (Academic Journal)

16 Citations (Scopus)
210 Downloads (Pure)

Abstract

Attoscience is an emerging field where attosecond pulses or few cycle IR pulses are used to pump and probe the correlated electron-nuclear motion of molecules. We present the trajectory-guided eXternal Field Ab Initio Multiple Spawning (XFAIMS) method that models such experiments "on-the-fly," from laser pulse excitation to fragmentation or nonadiabatic relaxation to the ground electronic state. For the photoexcitation of the LiH molecule, we show that XFAIMS gives results in close agreement with numerically exact quantum dynamics simulations, both for atto- and femtosecond laser pulses. We then show the ability of XFAIMS to model the dynamics in polyatomic molecules by studying the effect of nuclear motion on the photoexcitation of a sulfine (H2CSO).

Original languageEnglish
Article number191104
Number of pages5
JournalJournal of Chemical Physics
Volume145
Issue number19
Early online date17 Nov 2016
DOIs
Publication statusPublished - 21 Nov 2016

Fingerprint Dive into the research topics of 'Communication: XFAIMS - EXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses'. Together they form a unique fingerprint.

  • Projects

    NAMDIA: Fellowship - Basile Curchod

    Glowacki, D. R.

    2/05/161/05/18

    Project: Research

    Cite this