Super visit of Alexandre this week with good weather for an evening with the group at Elbstrand!

Psi-k conference #psik2025 is the place to be this week!!

This paper, out now in Phys Rev Lett, was a most fruitful collaboration with colleagues in Japan and Berlin

What an epic account! New FHI-aims review/account, last one in 2009 :-) @fhi-aims.bsky.social team is very happy it came out. Organized by Kokott, Rossi, Scheffler and Blum, with parts by many contribution leaders and accounting for the work of 200+ people! Huge community effort. #compchemsky

And it all ended with a perfect stay at Palo Alto, visiting Stanford, being hosted by Tom Markland and his group, and getting to know all that is going on in the group of Felipe da Jornada. Exciting stuff!!

Seeing the Berkeley campus for the first time was great! Forgot to take a photo with @limmerlab.bsky.social and @chengbingqing.bsky.social because we had such a good time. Got a bonus tour of the molecular foundry with Archana Raja (not in bsky?). Really great!

Stunning time visiting Duke University and UNC this week. Ready for the next part of the US tour!

Super fast review in J Phys Chem Lett @pubs.acs.org and check it out: doi.org/10.1021/acs....

Andrea killed this, also showing that the LODE long range descriptors are essential to capture a very basic scaling law of the polarizability of metallic nanoparticles with size.

And what about ML for equilibrium and non-equilibrium molecular dynamics with electric fields? A simple modification figured by Elia Stocco to allow for multi-valued dipoles leads to a general framework for molecules, solids and liquids. Cool application results!
arxiv.org/abs/2502.02413

For some machine-learning magic, check out this work with many collaborators, where we reassess (and fix) all the equivariance constraints in predicting electronic density responses, arriving at a super efficient + accurate GPR framework! arxiv.org/abs/2501.11019

Ever wondered about non-Markovian friction effects in hydrogen diffusion at metal surfaces - including nuclear quantum effects? George Trenins figured out how to do it efficiently and explained some experimental observations.
arxiv.org/abs/2412.15014

Together with Aki Shiotari, Takashi Kumagai, + collabs, we explain the essential role of vdW interactions and nuclear quantum effects on the observed "single-molecule" tip-enhanced Raman vibrational spectra of physisorbed H2 and D2 molecules. Updated version soon out. arxiv.org/abs/2411.10994

Time to advertise some recent work! In work led by Alex Neef, in the group of Ralph Ernstorfer, + many collaborators, we nailed down a neat relationship between the character of the frontier orbitals of molecular crystals and dynamical disorder that impacts charge mobility. arxiv.org/abs/2412.06030

Hey everyone, are you excited for the webinar today? Come by and check out what we have to say.

Great opportunity for #LatinXChem #compchem #chemsky - vamos!!!

After a break we start with the back row. On the left is Alexandre, a professor from São Paulo, Brazil, who spent his sabbatical with us. I worked with him during my masters project in Brazil! His stay in the group was just amazing, he is brilliant and just left - so we miss him!

#chemsky #compchemsky

I just found this out this morning. For those who do not know, I did write the first line a little over 20 years ago - but standing on the shoulders of several giants (and their code, e.g. solvers in fhi99pp by Martin Fuchs ) already then. Thank you to everyone in FHI-aims!

ERC Consolidator Grant for Mariana Rossi

These are mega great news! The European research council is taking too long to join Bluesky

www.mpsd.mpg.de/921666/2024-...

Next on the front row is Jorge Castro. In a journey which took him from an undergrad in Ecuador and masters in the Netherlands, he joined us almost 2 years ago through the MPGC in quantum materials. He is unraveling nuclear quantum effects in and out of equilibrium with unstoppable motivation!

And next on the front row is Shubham Sharma. Having done his masters in IIT Delhi, he brings a lot of Machine Learning proficiency to the group. Need a potential? He can fit it ;-)

Next on the front row, is Hannah Bertschi. She started her PhD a few months ago winning a place in a Marie Curie Doctoral Network on time resolved dynamics, coming directly from ETH Zürich. She is always a few steps ahead of the next question. Watch out!

Today we start with the front row, on the left. The first guy is Elia Stocco, a PhD student in our group. Elia did a Masters in Condensed Matter Physics in the University of Pavia, and joined us in 2023. He is changing the way we think about machine-learning in light-driven nuclear dynamics!

These beautiful and highly talented people are part of the group at the moment! You will know a little bit about each one of them during the coming days.

Also #compchem #compchemsky trying to follow all of you!

All - Bluesky Directory A curated collection of all things relating to the Blue Sky social media platform.

For any other newbies here like me, this was a goldmine! You can search for whatever starter packs interest you or search by curators!

blueskydirectory.com/starter-pack...

Hey #chemsky - just announcing the arrival here. If you are out there, make yourself known and we will follow you :-)

So many key developments represented here!

I (Mariana) deleted out research group account in the other platform. It is unclear whether the science community will be active and represented here, and whether we can use this in the same way. It may be that LinkedIn will be best for this. In any case, no X for us.

When Qualified Women Resist the Leader Label Women who demonstrate leadership behaviors and traits are less likely than men to identify as leaders.

Study (N=275) finds women are less likely to identify as a leader (32% of men; 25.5% of women). 43% of early career women aspire to top mgmt vs 34% of men. After just 2 years, the % of aspiring women drops to 16%, whereas it holds steady at 34% among men.
sloanreview.mit.edu/article/when...

Another day at Bluesky, and it looks like growth is not slowing down! Welcome!

We’d like to take a moment to share our stance on AI and user data: