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Articles by Gilbert Grell
Attosecond response of molecules to impulsive ionization
Abstract When matter interacts with energetic radiation it can undergo sudden, or impulsive, ionization. This process can drive chemical change and occurs widely in space and planetary atmospheres, yet its comprehensive description challenges our current theoretical and computational capabilities as it requires advanced treatment of electron correlation and nonadiabatic dynamics beyond the Born–Oppenheimer approximation.
Accounting for Electronic Coherences Induced by Broadband Pulses by Using Pulse-Independent Trajectories
1. Introduction Click to copy section linkSection link copied! The availability of attosecond extreme-ultraviolet (XUV) and X-ray pulses from sources based on high-order harmonic generation and free-electron lasers, (1−4) and the recent generation of few-femtosecond pulses in the ultraviolet–visible (UV–vis) domain (5,6) allow for the coherent excitation of several electronic states both in molecular cations (7−14) and in neutral molecules.
Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping
1. Introduction Click to copy section linkSection link copied! Tully’s fewest switching trajectory surface hopping (TSH) method (1,2) is one of the most widespread mixed quantum-classical approaches to simulate nonadiabatic molecular dynamics (see, e.g., (3−6) and references therein).
Effect of the shot-to-shot variation on charge migration induced by sub-fs x-ray free-electron laser pulses
Abstract X-ray free-electron lasers (XFELs) are now able to provide tunable pairs of intense sub-fs pulses in the soft x-ray regime, paving the way for time-resolved investigations of attosecond charge migration in molecules. However, the stochastic shot-to-shot variation of the XFEL pulses may degrade and eventually hide the observable features.
Erratum: “Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling” [J. Chem. Phys. 143, 074104 (2015)]
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