LCPT

Marike Bischoff has joined our group as a visiting student. Welcome!

Our paper “Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics” was published in The Journal of Chemical Theory and Computation. Congratulations to Tong and Jiri.

Manas Nagda has joined our group as a Ph.D. student. Welcome!

Sameernandan Upadhyayula has joined our group as a PostDoc. Welcome!

Fabian shared two manuscripts about the Herman-Kluk propagator on arXiv. In the first one, the propagator is combined with coherence thermofield dynamics to compute spectra at nonzero temperatures. In the second one, a refined cellularization scheme is presented.

Our paper “Ehrenfest dynamics accelerated with SPEED” was published in The Journal of Chemical Physics. Congratulations to Alan and Jiri.

Our paper “Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?” was published in the Proceedings of the National Academy of Sciences of the United States of America. Congratulations to Jiri, Nikolay and Alan!

Congrats to Dr. Alan for passing his public defense. Ad maiora!

Jiri and Tong’s paper “On Hagedorn wavepackets associated with different Gaussians” was accepted in the Journal of Physics A.

Congrats to Alan for successfully passing his oral exam!

Tong and Maté published their letter titled “On-the-fly ab initio Hagedorn wave-packet dynamics: Single vibronic level fluorescence spectra of difluorocarbene” in Physical Review A. Congratulations to both of them!

Our rapid communication “Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics” was published in The Journal of Chemical Physics. Congrats to Dr. Tong, who just passed his public defense!

In their manuscript published on arXiv, Tong and our master student Maté showed that the combination of Hagedorn wavepacket and a local harmonic approximation of the potential provides an accurate single vibronic level fluorescence spectra of difluorocarbene.

Following his work on Hagedorn wavepacket, Tong proposed to combine the Hagedorn approach with a local harmonic approximation of the potential to capture anharmonic effects in single vibronic level fluorescence spectra. The manuscript is on arXiv!

Tong has been very busy and recently shared three manuscripts about Hagedorn wavepacket on arXiv! In the first one, he demonstrated the robustness of the method at evaluating single vibronic level fluorescence spectra of high-dimensional harmonic systems. In the second one, his methodology is applied to a realistic ab-initio model of the anthracene molecule. Finally, the last one discusses properties of Hagedorn wavepacket and presents algebraic recurrence expressions for the overlap between two Hagedorn functions with different Gaussian center.

Tong published his paper “Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics” in The Journal of Chemical Physics. Congrats!

09.02

Davide won the prestigious Premio di laurea Fondazione Grazioli issued by the Instituto Lombardo – Accademia di Scienze e Lettere and Fondazione Grazioli. Congralutions!

29.01

Roya published her paper “High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics” in The Journal of Chemical Physics.

03.01

Alan shared his paper “Can increasing the size and flexibility of a molecule reduce decoherence?” on arXiv.