Laboratory of Theoretical Physical Chemistry ‐ EPFL

Quantum and semiclassical molecular dynamics – Statistical mechanics – Statistical biophysics and bioinformatics – Chemical kinetics – Semiclassical approximations – Efficient numerical algorithms – Decoherence and quantum fidelity – MicroRNA target predictions

Open positions

We usually have open master, Ph. D., and postdoctoral positions in theoretical chemical physics and bioinformatics. For details, follow the link.

NEWS

2024

20.09	Our paper “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!
03.09	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.
21.08	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!
15.05	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.
22.02	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.

2023

22.09	Our paper “Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics” was published in The Journal of Physical Chemistry A. Congratulations to Eriks and Yannick!
07.09	Our paper “High-order geometric integrators for the variational Gaussian approximation” was published in The Journal of Chemical Physics. Congratulations to Roya!
07.07	Jiri published his paper “Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation” in The Journal of Chemical Physics. Congratulations!
26.04	Our paper “How to Find Molecules with Long-lasting Charge Migration?” was published in the Junior Laureates Issue of CHIMIA. Congratulations to Alan!
23.03	Our paper “Sampling strategies for the Herman–Kluk propagator of the wavefunction” was published in “Frontiers in Physics”. Congratulations to Fabian!

2022

23.11	Our paper “Sampling strategies for the Herman–Kluk propagator of the wavefunction” was submitted in “Frontiers in Physics”. Congratulations to Fabian!
15.11	Seonghoon Choi won the EDCH Top 8% Thesis Distinction 2022. Congratulations to Choi!
09.09	Alan won the best talk prize at SCS Fall Meeting 2022 in the computational chemistry session. Congratulations!
01.07	Yebin Lee has joined our group as a Ph.D. student. Welcome!
29.06	Our review paper “Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules” was published in Chimia. Congratulations to Nikolay!
25.03	Julien Roulet has successfully defended his Ph.D. Thesis. Congratulations!
09.02	Seonghoon Choi has successfully defended his Ph.D. Thesis. Congratulations!
18.01	Our paper “Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics” was published in The Journal of Chemical Physics, selected as Featured article and appeared on the cover of the issue. Congratulations to Alan and Nikolay!

2021

15.12	Tomislav won the ISIC prize for the best dissertation in the doctoral school in chemistry. Congratulations!
01.12	Choi received the Teaching Assistant Excellence Award. Congratulations!
29.11	Our paper “An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation” was published in The Journal of Chemical Physics. Congratulations to Julien!
30.09	Our research on attosecond transient absorption spectroscopy of molecules was announced in the news! Congratulations to Nikolay!
23.09	Our paper “High-order geometric integrators for representation-free Ehrenfest dynamics” was published in The Journal of Chemical Physics. Congratulations to Choi!
16.09	Our paper “Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules” was published in Physical Review Letters. Congratulations to Nikolay!
15.07	Fabian Kröninger has joined our group as a Ph.D. student. Welcome!
28.05	Tomislav Begusic has successfully defended his Ph.D. Thesis. Congratulation, Tomislav!
19.04	Our paper “Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory” was published in The Journal of Chemical Physics. Congratulations to Julien!
25.03	Our paper “How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?” was published in The Journal of Chemical Physics. Congratulations to Choi!
18.03	Our paper “Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics” was published in The Journal of Physical Chemistry Letters. Congratulations to Tomislav!
12.02	Choi won the best poster presentation award at the annual meeting of the Swiss Association of Computational Chemistry. Congratulations!

News archive

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