Sebastian Mai
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sebastian-mai.bsky.social
Sebastian Mai
@sebastian-mai.bsky.social
Senior scientist with @letigonzalez at University of Vienna, SHARC and iStOMPS enthusiast
Reposted by Sebastian Mai
#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...
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 ...
pubs.rsc.org
May 29, 2025 at 6:46 PM
Reposted by Sebastian Mai
🔥🔥🔥
#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
SHARC4.0 | Surface Hopping including Arbitrary Couplings created by the González group
sharc-md.org
May 26, 2025 at 11:13 PM
Reposted by Sebastian Mai
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/...
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.
pubs.acs.org
March 11, 2025 at 9:52 PM
Reposted by Sebastian Mai
Reposted by Sebastian Mai
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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December 2, 2024 at 1:48 PM
Let's have a nice institute Christmas party, with @letigonzalez.bsky.social and many others 🌲
December 6, 2024 at 5:40 PM
Reposted by Sebastian Mai
🆕🎬🥳
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...
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…
www.joyn.at
December 2, 2024 at 6:20 PM