Projects per year
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 language | English |
---|---|
Article number | 191104 |
Number of pages | 5 |
Journal | Journal of Chemical Physics |
Volume | 145 |
Issue number | 19 |
Early online date | 17 Nov 2016 |
DOIs | |
Publication status | Published - 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
- 1 Finished
-
NAMDIA: Fellowship - Basile Curchod
Glowacki, D. R. (Principal Investigator)
2/05/16 → 1/05/18
Project: Research