Sebastian Mai

Lots of AG González at
wtc.quantchem.at

@sebastian-mai.bsky.social giving lectures on #SurfaceHopping 🦈(what else? 😅)
Further wonderful lectures by
@insilphotochem.bsky.social
Federica Agostini and Jeremy Richardson.

@univie.ac.at

Ultrafast solvent migration in an iron complex revealed by nonadiabatic dynamics simulations The response of a solvation shell to molecular solute photoexcitation is an ubiquitous phenomenon of great relevance in chemistry. This response can occur within just few tens of femtoseconds, making ...

#LVC/MM to study an Fe complex excited state dynamics ☀️ in explicit solvent with #SHARC 🦈. A wonderful work from Severin Polonius and @sebastian-mai.bsky.social .
Published in #ChemicalScience @rsc.org
@univie.ac.at

pubs.rsc.org/en/content/a...

🔥🔥🔥
#SHARC version 4.0 is here! 🦈
Redesigned modular interfaces, new hybrid methods and workflows.
Supports fast and large dynamics simulations, including #QM/MM and #ML/MM

sharc-md.org

Research at @univie.ac.at

#CompChem #OpenSourceScience

Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation The calculation of electronic excited states in extended multichromophoric systems is computationally challenging. Here, we accelerate our recently introduced excitonic configuration interaction (ECI) method [T. Piteša et al. J. Chem. Theory Comput. 2024, 20, 5609] with the resolution-of-identity approximation for the two-site two-electron integrals in the calculation of the interchromophoric Coulomb and exchange terms. Additionally, a simple overlap-based scheme is introduced to prescreen the Cholesky-transformed tensor of the three-centric two-electron interchromophoric exchange integrals, significantly accelerating the expensive tensor contraction for the two-site exchange term. This reduces both cost and memory requirements, enabling large-scale calculations of systems with many chromophores. We demonstrate its efficiency and accuracy by calculating electronic excited states of chains of up to 32 BODIPY chromophores and networks of up to 100 peri-xanthenoxanthene units, with 12 320 and 43 600 basis functions, respectively. We achieve errors in the excitation energies below 30 meV, using site states calculated with time-dependent density functional theory.

Lots and lots of chromophores to calculate? ☀️
No problem with #RI-ECI !🚀
Check our last paper in JPhysChemLett from #MECS at @univie.ac.at with Tomislav Pitesa and @sebastian-mai.bsky.social
@fwf-at.bsky.social

The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/...

Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States Linear vibronic coupling (LVC) models have proven to be effective in describing coupled excited-state potential energy surfaces of rigid molecules. However, obtaining the LVC parameters in molecules w...

How to #SHARC 🦈 and LVC correctly with degenerate states?
Check first paper of Dilara Farkhutdinova, with @sebastian-mai.bsky.social for #SPP2102 at @univie.ac.at
@dfg.de
pubs.acs.org/doi/10.1021/...

Scientist types as #DnD classes:

Fighter: The best way to approach any problem is to do an experiment first and ask questions later (assuming there is any question left to ask). Very high volume of fire, but needs a constant stream of money to pay for fancier and fancier equipment.

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Let's have a nice institute Christmas party, with @letigonzalez.bsky.social and many others 🌲

Wetterleben mit Manuel Kelemen Staffel 3 Folge 3: Die Macht der Sonne Die Sonnenstrahlung ist eine unerschöpfliche Energiequelle. Stärker auf sie zu bauen, gilt schon lange als eine nachhaltige Antwort auf den steigenden…

🆕🎬🥳
Not sure we make it to Hollywood 😁😁 but we are on Austrian TV!! 🇦🇹 📺
The power of Sun. ☀️
A production from #SAT1 and #Joyn

In German only

www.joyn.at/serien/wette...