#nuclear dynamics

[molscience]

Multi-configurational Ehrenfest method for ultrafast coupled electron-nuclear dynamics

Recently, we published an article in the Journal of Chemical Physics in which we assess different strategies for sampling initial conditions in the multiconfigurational Ehrenfest method, with particular emphasis on ultrafast processes such as those initiated by free-electron lasers or high-harmonic generation sources. Thies Romig, Francesco Montorsi, Francesco Segatta, Marco Garavelli, Artur…

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[molscience]

Special Issue "Molecular quantum dynamics beyond bound states"

Special Issue “Molecular quantum dynamics beyond bound states”

Its my pleasure to announce a special issue “Molecular quantum dynamics beyond bound states” in open-access journal Molecules which I am guest-editing. Please find further information under

https://www.mdpi.com/journal/molecules/special_issues/Molecular_Quantum_Dynamics_Bound

The photon-in/electron-out processes provide a wealth of information about the electronic structure of the target…

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[molscience]

Matsubara-like dynamics for vibronic spectroscopy

Matsubara-like dynamics for vibronic spectroscopy

I forgot to write about a publication which appeared at the end of the last year. It is a logical continuation of the previous works of Sven Karsten on the semi-classical description of vibronic spectra. That is when both electronic and nuclear motion of a molecule is excited.

S. Karsten, S.D. Ivanov, S.I. Bokarev, O. Kühn Simulating vibronic spectra via Matsubara-like dynamics: Coping with the…

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[molscience]

Sven Karsten defended his PhD On the 10th of May, Sven Karsten has got a PhD degree. His thesis was devoted to the "Trajectory-based approaches to vibronic spectroscopy of molecular systems." I have already written about some of the developments by Sven, see, e.g., here, here or here. Congratulations!

[molscience]

A new twist on quasi-classical approaches to vibronic spectra

In continuation of our efforts for the description of nuclear vibrational effects in X-ray (or in general in vibronic) spectra, we have recently published an article: Sven Karsten, Sergei D. Ivanov, Sergey I. Bokarev, and Oliver Kühn Quasi-classical approaches to vibronic spectra revisited, J. Chem. Phys. 148, 102337 (2018). With this publication we tried to resolve the deficiency of the…

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[molscience]

Bachelor and Master: four at a time

Some time has already passed, and I realized that I have not written about the productive end of summer and beginning of autumn resulted in a two Bachelor and two Master defenses under my supervision. Although this was an interesting experience, the dense defenses together with a number of conferences and workshops kicked me out of balance, and I could barely return to my work during this period.…

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[molscience]

Nuclear vibrations in X-ray spectra with a fine-tooth comb

Nuclear vibrations in X-ray spectra with a fine-tooth comb

One might remember the post where I have written about nuclear correlation effects showing up in absorption and resonant inelastic X-ray scattering spectra. A few days ago we have published a follow-up article, where this effect is scrutinously dissected: Sven Karsten,  Sergey I. Bokarev,  Saadullah G. Aziz,  Sergei D. Ivanov, Oliver Kühn A time-correlation function approach to nuclear dynamical…

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[molscience]

Nuclear correlation effects viewed by X-ray spectroscopy Continuing the developments of theoretical approaches to X-ray spectroscopy in our group we have recently published an article on the interplay (correlation) of nuclear motions and its implications for absorption (XAS) and resonant inelastic scattering spectra (RIXS):