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

Mariana Rossi@mahrossi.bsky.social · last yr.

We got to see how ("quasi"-)single hydrogen and deuterium molecules vibrate and how incredibly sensitive these vibrations are to perturbations of their local environment. A beautiful story of nuclear motion, quantum effects and impressive spatial resolution for vibrational spectroscopy.

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

Volker Blum@aimsduke.bsky.social · last yr.

The biggest paper I was ever part of appeared on arXiV today: "Roadmap on Advancements of the FHI-aims Software Package". Over 20 years of work. Immensely grateful to the 200+ people on this paper, who pushed our ability to simulate materials forward! #chemsky #compchemsky arxiv.org/abs/2505.00125

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.

@sabia-group.bsky.social · last yr.

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

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.

FHI-aims@fhi-aims.bsky.social · 2y ago

📢 A new year and a new FHI-aims webinar already lined up. What a great start! Learn about modeling batteries and vibrational spectroscopy with FHI-aims 💻 For more details/registration, click here: indico.ms1p.org/e/webinar_ba... ***

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

#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!

FHI-aims@fhi-aims.bsky.social · 2y ago

The FHI-aims repo has just passed 20,000 commits! 🎉 A huge thank you to the FHI-aims community, whose outstanding work over the past 20 years has made this milestone possible.

These are mega great news! The European research council is taking too long to join Bluesky www.mpsd.mpg.de/921666/2024-...

ERC Consolidator Grant for Mariana Rossi

mpsd.mpg.de

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!

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...

All - Bluesky Directory

A curated collection of all things relating to the Blue Sky social media platform.

blueskydirectory.com

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!

Volker Blum@aimsduke.bsky.social · 2y ago

#chemsky #compchemsky The big day is here. I just received word that the final version of our 50+ coauthor "Roadmap on Methods and Softwarre for Electronic Structure Based Simulations in Chemistry and Materials" is out! Thank you to all involved! iopscience.iop.org/article/10.1...

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.

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...

When Qualified Women Resist the Leader Label

Women who demonstrate leadership behaviors and traits are less likely than men to identify as leaders.

sloanreview.mit.edu

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:

@mahrossi.bsky.social is moving out science group Twitter here to this platform!!