iiinova — where your digital self keeps evolving

Reposted by Volker Blum

C&EN (Chemical & Engineering News) @cenmag.bsky.social · 10/10/2026

The American Chemical Society Memphis Local Section is hosting the 2026 Southeastern Regional Meeting of the ACS (SERMACS 2026) Nov. 4–7 at the Renasant Convention Center in Memphis, Tennessee. #chemsky 🧪

cen.acs.org

The event will take place Nov. 4–7 at the Renasant Convention Center in Memphis, Tennessee

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Volker Blum @aimsduke.bsky.social · 06/10/2026

Thank you so much!! Very happy about your (and a very large community's) support. Electronic Structure forward. (Err, and would the queueing system please expedite my one current calculation? It's fast, I promise ... ;)

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Volker Blum @aimsduke.bsky.social · 02/10/2026

Thank you to each and everyone involved!

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Volker Blum @aimsduke.bsky.social · 02/10/2026

The heroic @fhi-aims.bsky.social team - 25 contributing developers this time, including those at MS1P e.V., published a new stable release today, version 261002: fhi-aims.org This has a remarkable amount of new functionality, also speedups - really a great community! #compchemsky #chemsky

fhi-aims.org

FHI-aims

FHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals.

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Volker Blum @aimsduke.bsky.social · 07/09/2026

Upgraded toy to power outdoor office work. Now a real rooftop panel (a lemon - nominally 405W but less in reality, needed to be replaced) but still good enough for outdoor battery charging in good weather.

400W solar panel and battery with outdoor desk

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Volker Blum @aimsduke.bsky.social · 05/09/2026

I can't believe I missed the beginning of the Mineral Cup! And Bournonite already out? Must do better ...

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Volker Blum @aimsduke.bsky.social · 30/08/2026

*) relatively light elements in question

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Volker Blum @aimsduke.bsky.social · 30/08/2026

I did not look up the detailed situation for the current paper.

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Volker Blum @aimsduke.bsky.social · 30/08/2026

Spin-orbit coupling is one mechanism but, given the relatively elements in question, there has been a long debate because the interaction may not not strong enough to make a difference. There are, however, also diamagnetic interactions and electron-phonon coupling (i.e., beyond Born Oppenheimer).

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Volker Blum @aimsduke.bsky.social · 30/08/2026

Good post. #chemsky This has been a topic for a while. But need a strong enough microscopic interaction between spin and spatial degrees of freedom. Which one is it?

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Volker Blum @aimsduke.bsky.social · 30/08/2026

Thank you also to @wentao-zhang.bsky.social , who is doing the real work on large-scale, fully relativistic (Q4C) DFT. More to come this year - including, but not limited to our own perovskite work.

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Volker Blum @aimsduke.bsky.social · 30/08/2026

#chemsky #compchemky A huge thank you to Michele Pavanello, Oliviero Andreussi, Francesco Paesani and everyone at the 2026 Quantum Multiscale Hackathon at Rutgers in New Brunswick, NJ. quantum-multiscale.org/hackathons/p... I was able to go for a day only but really grateful for this.

quantum-multiscale.org

Program 2026 — Quantum Multiscale (Q-MS)

2026 Quantum Multiscale Hackathon, Rutgers University Inn and Conference Center — August 27 to September 1, 2026. An ACS Fall 2026 satellite event, by invitation only.

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Volker Blum @aimsduke.bsky.social · 25/08/2026

Thank you, @hrmnn.net ! Forgot if this was on #compchemsky? Well, main thing is, @fhi-aims.bsky.social is there ...

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Volker Blum @aimsduke.bsky.social · 24/08/2026

Missing MS and MT, myself. Someday.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

Hm. Sounds unlikely where I live. Even squirrels dropping stuff from trees is a much bigger problem here. I would not be surprised if some trees emit questionable substances. However, if our top emission problem were trees, we would have had a very different air quality debate for a very long time.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

Yes! (Thank you!) That is the commentary quoted in the article - and those NOx apparently come from combustion. So the article itself does include a concern related to combustion. But, separately, trees do not contribute to the issues that I personally experience, to the best of my understanding.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

#chemsky, since the article referenced further down came from chemsky.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

Local emissions are harmful. Whether in one large dose, or in many smaller doses (the freeway I cross on a bike every day). They can be avoided, in the vast majority of scenarios today, is my belief. Making this happen is worth it and I think it needs to be done - both for efficiency and for health.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

This is technology that is, as best as I can tell, superior to what I see where I am. And missing it will not help anyone. We will regret missing it, already because of the efficiency of the technology. But crucially, also because of the clear advantage of avoiding exposure to local emissions.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

But this technology is now happening elsewhere. That is a concern. It would appear that even the charging time problem is solved, by 1500 kW charging: electrek.co/2026/03/05/b... It is my belief that those exist on the road today.

electrek.co

BYD's new 1500kW 'flash charger' is over 3x faster than anything US has

Last year, BYD unveiled a 1,000kW charger. Now they're up to 1,500kW. The company plans to install 20,000 stations this year.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

But really, we have the technology to avoid all this. Not only do electrically powered vehicles deliver much power cheaply - by now there also exists fast charging technology. Electrical equipment is quiet, cheap to operate, and NO local emissions.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

... though the bigger point is, even if there is an exception, that exception is there to help someone save money - at the expense of flooding my home with soot. There are better trucks. But maintenance or new trucks cost money, and that is the expense that someone saved here.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

However, there is a construction project going on next door At one point, for a prolonged time, a Diesel powered truck with apparently no working filter - an old truck - was on, delivering sand. Indeed, I believe there is an exception for the emissions from such vehicles here, though ....

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Volker Blum @aimsduke.bsky.social · 22/08/2026

Context. I injured my foot yesterday and could not leave, so I spent an entire day full of meetings and regular work sitting down, well, working. Part of this happened in the back yard, as those who were part of the meetings will remember.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

I want to say something here about air quality and about focusing on the actual issue. Upshot: The primary issue I experience *are not trees*. It's emission from engines. You burn something: it creates emissions. And someone will be affected. You don't burn anything locally: Far better air quality.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

Years ago, I missed the fact that Earth has a date line - and arrived in Vancouver from Asia with a sudden extra day. No simple way to fill it. It ended up being a gift ... a sudden break that was probably much better than anything else I could have planned. Sorry about ACS. But I hope it works out.

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Volker Blum @aimsduke.bsky.social · 22/08/2026

@fhi-aims.bsky.social will be supporting the Skala machine-learned XC functional quite soon (for energies, initially). As for myself, and having had a very long run based on PBE and functionals built on it, I'll be curious to see how it does. www.microsoft.com/en-us/resear...

microsoft.com

Broadening access to Skala creates a faster path to predictive DFT

Skala 1.1, the updated deep-learning exchange-correlation functional from Microsoft Research, provides greater accuracy, expanded accessibility across the computational chemistry ecosystem, and a livi...

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Volker Blum @aimsduke.bsky.social · 20/08/2026

Note, of course, that the article is appropriately cautious about the timeline - and that is a good thing. But new technologies eventually work out when there isn't a barrier in fundamental physics somewhere ... and I personally don't know of one right now.

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Volker Blum @aimsduke.bsky.social · 20/08/2026

This is an interesting assessment that I meant to repost, even if rushed between two zoom meetings: electrek.co/2026/08/20/g... There is quite some life in the battery area and, as a result, in the associated technology. If these steps continue it's hard to see how this won't be disruptive.

electrek.co

Geely prepares revolutionary 500 Wh/kg solid-state EV battery that could beat diesel

Geely says its solid-state EV battery hits up to 500 Wh/kg, roughly double today's best cells, with real-world testing underway and a 2027 pilot rollout.

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Volker Blum @aimsduke.bsky.social · 20/08/2026

Went to Manchester and met a graphene physicist on the street. Strange place.

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Volker Blum @aimsduke.bsky.social · 11/08/2026

How Materials Research Is and Will Be Done. Thrilled to have been part of Plenary Panel 1 at the Materials Genomics Initiative PI Meeting today. The degree of control we have over materials today is amazing to me. And yet so much more to be done if we integrate the knowledge we now have wisely!

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Reposted by Volker Blum

Martijn Zwijnenburg @zwijcompchem.bsky.social · 07/08/2026

New addition to the @uclchemistry.bsky.social building celebrating the discovery of the noble gasses by William Ramsey at @ucl.ac.uk #chemsky #UCL200

Picture of the noble gasses group on the side of the UCL Chemistry building

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Volker Blum @aimsduke.bsky.social · 07/08/2026

Unfortunately, Linkedin is more synthetic, in my unscientific impression anyway, because of the role it plays. I like the remaining BlueSky communication better, too.

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Volker Blum @aimsduke.bsky.social · 07/08/2026

Until I sat under a portrait of someone called Stokes in Pembroke College's breakfast hall. A short wikipedia search indicated that there is only one Stokes. However, I did not check further.

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Volker Blum @aimsduke.bsky.social · 07/08/2026

Stokes law en.wikipedia.org/wiki/Stokes%... Stokes theorem (apparently communicated to him by Kelvin) en.wikipedia.org/wiki/Stokes%... Navier-Stokes equations en.wikipedia.org/wiki/Navier%... Stokes shift en.wikipedia.org/wiki/Stokes_... I used to think there were lots of scientists named Stokes

en.wikipedia.org

Stokes's law - Wikipedia

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Volker Blum @aimsduke.bsky.social · 06/08/2026

Which area did Stokes not work on?!

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Reposted by Volker Blum

Rachel W. Martin @rwmartin.bsky.social · 05/08/2026

Much better.

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Volker Blum @aimsduke.bsky.social · 05/08/2026

I'm still trying to understand that sentence. Can someone explain?

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Volker Blum @aimsduke.bsky.social · 04/08/2026

But whichever method one uses, the alkali elements do need an accurate treatment in any complex materials of which they are a part. For example, the alkali halide perovskites have been incredibly popular for well over a decade now. Hence the new benchmark on arXiV. Hopefully it will be useful.

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Volker Blum @aimsduke.bsky.social · 04/08/2026

non-local many-body dispersion method by @hrmnn.net and Alex (doi.org/10.1103/Phys... ) works quite well here. Because we have a large body of results with which consistency is important, we will continue to use the pairwise method for now, which I expect will be true for some others also.

doi.org

Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals

Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for t...

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Volker Blum @aimsduke.bsky.social · 04/08/2026

but they were never generally assessed and even in @fhi-aims.bsky.social , remained hard to find and even undocumented for a while. That is despite them being potentially quite important. The new arXiV paper finally describes the benchmark. And the paper also shows that the more sophisticated

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Volker Blum @aimsduke.bsky.social · 04/08/2026

and molecules. Alex (Tkatchenko) helped us by pointing out an improvement, which we used here: advanced.onlinelibrary.wiley.com/doi/full/10.... and documented the improvement for Cs in the SI. The associated, more general updates (covering all elements) are also implemented in @fhi-aims.bsky.social

advanced.onlinelibrary.wiley.com

The Structural Origin of Chiroptical Properties in Perovskite Nanocrystals with Chiral Organic Ligands

The authors study how chiral ligands structurally distort the lattice of colloidal perovskite nanocrystals (PNCs). Combining simulation with experiments reveals that chiral ligands induce centro-asym....

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