Scientific computing on Apple M1, part I: ASE and GPAW

Scientific computing on Apple M1, part I: ASE and GPAW

Getting ASE and GPAW running natively on the Apple Silicon M1 MacBook Pro, and benchmarking them against an iMac Pro.

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Atom Tractor Beam simulation game

Atom Tractor Beam simulation game

With the support of the Vienna Business Agency, we commissioned a simulation game for the Vienna Technical Museum special exhibition called “The Future of Work and Production”. This game is now released online, try it out for yourself!

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Manipulating single atoms with an electron beam

Manipulating single atoms with an electron beam

We are now able to achieve nearly perfect control over the movement of individual silicon impurity atoms within the lattice of graphene, the two-dimensional sheet of carbon.

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Finland takes steps in the openness of academic journal pricing

(The title is a riff on my 2016 post announcing the efforts of Finnish open science activists to obtain pricing information through the courts.)

Edit 1: I gave a comment for a Times Higher Education article on Elsevier's negotiations.

Edit 2: on Feb 2, 2018, FinELib released more details, including the level of total price increases and the full text of the agreement (apart from some important financial details). While completely open agreements are possible and arguably should had been part of the negotiations from the start, I do concede that FinELib has made a significant effort to increase transparency – thank you.

Although I have not lived in Finland since 2013, I've kept in touch with the open science community there as well as with current open access discussions. On January 17, I got a rather unpleasant birthday present in the form of an announced three-year, 27 M€ deal between FinELib, a consortium of Finnish research institutions, and Elsevier, perhaps the most egregious of the big publishers. The deal was reached after two years of hard negotiations, supported by almost 3000 Finnish researchers who had committed in the #nodealnoreview boycott to refuse reviewing for Elsevier if the negotiations fail.

The glowing press release, seemingly written purely by Elsevier, compounded with an almost complete lack of details, left an immediate bad taste in my mouth. My opinion did not much improve through discussions in the Finnish Open Science Facebook group, and with journalist Richard Poynder whom I urged to try and get more details. He just published his Q&A with FinELib, which I warmly recommend you read. I have two principal concerns with the deal: the lack of transparency over the actual terms, and the hybrid OA discount option — especially as it was immediately implemented at the University of Helsinki.

Firstly, FinELib told me on Twitter that the deal does not include an NDA, and they have publicly committed to LIBER's principles of transparency. Regardless of this, and despite calls from people who had joined the boycott (I find this tweet by Panu Halme particularly poignant: "[...] For example I gave up an editor position to help you and now I have no idea was it worth anything"), they have not released any detail. Both in Richard's Q&A and on Twitter, they ignore explicit questions by reiterating the same basic facts. This is obfuscation, pure and simple, and particularly hypocritical in light of their stated commitment.

That brings us to the second problem: the hybrid OA discount. As part of the negotiations, Elsevier agreed to provide a 50% discount on ACPs for participating institutions to many Elsevier titles (though not all, and apparently not including flagships such as Cell), mainly for hybrid OA. Immediately after this, the largest Finnish institution, the University of Helsinki, announced a policy that they would cover the remaining 50% of the fees, effectively making publishing hybrid OA with Elsevier "free" for its researchers.

It is really hard to see a scenario where the University of Helsinki ends up paying less to Elsevier, which would be the whole point of an offsetting agreement. Further, this is exactly the opposite to what would be needed to introduce real price sensitivity to the market, and against the stated position of both the Academy of Finland AND the University of Helsinki itself! The latter contradiction is particularly glaring in their library's Finnish-language blog post defending the policy while reiterating that they do not support hybrid. They also claim that paying the fees centrally was the only way to gather data on uptake for future negotiations, but obviously they could had simply asked Elsevier to provide this for all affiliated authors as part of the deal.

Some of the people behind the boycott have been more positive about the deal than me, and I appreciate their position. However, as I have no real ties to Finland I can perhaps be a bit less politic about this and emphatically state: unless FinELib releases the full details of the deal voluntarily, they have truly let down the Finnish research community.

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Finland takes leading role in the openness of academic journal pricing

Freedom of Information request by open science advocates has revealed academic journal pricing through an administrative court decision. Finland is the first country where the subscription prices paid by practically all universities and research institutions to individual publishers are made available. This strengthens the position of universities in the 2016 contract negotiations, made ever more timely by the recent deep funding cuts. Comparisons between publishers and countries also supports the ongoing discussion of alternative publishing models and directing funding towards open access (OA) publishing.

The costs of academic journals have risen precipitously, but the lack of detailed pricing information has made the overall situation difficult to perceive. There are significant price differences between publishers, universities and countries. While dominant publishing houses have reported profit margins of tens of percent and the industry is ever more concentrated, university libraries including Harvard have reached a fiscally unsustainable situation. This has in part contributed to the ongoing breakthrough of open access.

In the spring of 2014, the conclusion that contract prices should be public also in Finland was reached in a discussion group of the Open Knowledge Finland (OKF) association. In the summer, researcher and open science advocate Leo Lahti made a Freedom of Information request to Aalto and other Finnish universities on behalf of the OKF. The universities themselves would stand to benefit from the openness, making negotiations more transparent and potentially resulting in cost savings.

None of the universities supplied the requested information. The fear of publisher legal action may have prevented them from following their own principles of openness, because for example Aalto refused to even provide an appealable decision, denied having acted as a public institution covered by the openness laws, and finally tried to transfer its responsibility to the National Library. Open science advocates brought the matter to the Helsinki administrative court, which predictably confirmed that the prices of subscription contracts are public information. Similar demands for openness had been made previously; national and university-level figures are available for some countries, but detailed publisher-specific information has only been made public in the UK and the USA. In the end, the Open Science and Research Initiative (ATT) of the Ministry of Education and Culture took responsibility for gathering the Finnish pricing data.

After this two-year process Finland is now amongst the first countries where publisher- specific prices have been made public in detail over several years. The material includes the costs of 266 publisher titles for all universities and dozens of other institutions, the total sum of which in 2010-2015 was 131.1 million euros. A more detailed analysis can be found in a separate post. Special thanks are due to the Finnish open science community, whose initiative and perseverance was required to fulfill the spirit of the openness laws.

Links:

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To boldly go… publishing my grant proposal in RIO

I must be honest: it was an instinctively scary prospect to publish my grant proposal, even after being funded. It condenses years of toil and accumulated knowledge – as an early-career scientist, most of my career – into a mere twenty pages of text.

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Tom Gauld's "The three little scientists and the big bad wolf" explained

The New Scientist magazine on December 4 shared on the FB page (I could not locate an "official" source) a very amusing cartoon by illustrator Tom Gauld titled "The three little scientists and the big bad wolf", riffing on the classic "The three little pigs" fable.

What I want to do in this post – apart from sharing the ingenious cartoon – is to explain a bit the materials the three little scientists used to build their houses and why they might indeed frustrate the big bad wolf. The mentioned materials are graphene, ceramic meta-materials, and nano-engineered concrete, and I'll tackle each one in turn below.


First up: graphene, the two-dimensional wonder-material that has received so much attention after Geim and Novoselov successfully isolated it in 2004, earning them the 2010 Nobel Prize in Physics. I've mentioned graphene before on this blog, and it is absolutely central to my current research. It truly is amazingly strong, as explained in the advanced information accompanying the prize:

[If a] 1 m2 hammock [made of graphene were] tied between two trees you could place a weight of approximately 4 kg before it would break. It should thus be possible to make an almost invisible hammock out of graphene that could hold a cat without breaking. The hammock would weigh less than one mg, corresponding to the weight of one of the cat’s whiskers.

Easy to see why the wolf would be frustrated by such a house. See also the video below for a nice quick introduction to the material.

Short film by the European Graphene-Flagship initiative, introducing graphene, the 'wonder substance' set to revolutionise the electronics industry.


Next, let's turn our attention to ceramic meta-materials. I actually wasn't aware people were doing meta-materials out of ceramics! In general, by metamaterials it is meant that a material is structured on a size scale smaller than the wavelength of a certain phenomenon, typically electromagnetic radiation. The field has gotten a lot of attention in recent years, chiefly because it enables material properties that are simply impossible to realize in normal materials. This enables, in principle if not yet fully in practice, such fanciful things as invisibility cloaks and perfect lenses.

The Caltech group of Julia Greer in particular seems to be doing exciting work in ceramics that makes it easy to believe the wolf would again be defeated:

Greer's team has developed a method for constructing new structural materials by taking advantage of the unusual properties that solids can have at the nanometer scale, where features are measured in billionths of meters. [The] Caltech researchers explain how they used the method to produce a ceramic (e.g., a piece of chalk or a brick) that contains about 99.9 percent air yet is incredibly strong, and that can recover its original shape after being smashed by more than 50 percent.


The third material is nano-engineered concrete. I couldn't find a lot of information on this, but the basic idea is clear from the terms: concrete is one the most widely used building materials on Earth, known already to the Romans (although that knowledge was lost for centuries after the Fall of the Roman Empire). A house made of normal concrete would be strong enough, but nanoengineering – the controlled modification of a material's properties on the nanometer scale – could conceivably make it even sturdier, and frustratingly wolf-proof.

Researchers at MIT seem to be doing research in this direction, with a strong environmental emphasis:

One group of engineers at MIT decided to focus its work on the nanostructure of concrete, the world's most widely used material. The production of cement, the primary component of concrete, accounts for 5 to 10 percent of the world's total carbon dioxide emissions; the process is an important contributor to global warming. [T]he team reports that the source of concrete's strength and durability lies in the organization of its nanoparticles. The discovery could one day lead to a major reduction in carbon dioxide emissions during manufacturing.


The final panel turns the story on its head and brings home the fact that these were three little scientists, and not piggies: they tag the wolf and release him to the wild to study him. Tagging in this context means that a transmitter that minimally disturbs the animal's normal behavior is attached to it (seen as the ankle bracelet in the cartoon), and tracked remotely usually either by radiofrequency telemetry or GPS. This way the movements, and sometimes when a video recorder is included, even the habits of the animals can be conveniently studied.

See below for an awesome example of the point of view of a polar bear by US Geological Survey.

This video was edited and compiled from raw footage recorded by a camera equipped radio collar that was put on a female polar bear in the Beaufort Sea during April 2014 by the US Geological Survey. This new type of camera technology was developed by videographer Adam Ravetch with the support of the World Wildlife Fund.


Took me an hour or two to unpack all this, but hopefully you found it amusing and/or informative!

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What is computational physics? (Wired article)

A recent Wired article addresses the question of whether computational physics is experiment or theory. Computational physics, also commonly called modeling or simulation, plays a large role in modern research, including my own.

If we agree on the fundamental ideas of science, then we can have a discussion on the role of computational science. Let me give the following (very brief) overview of science:

The Nature of Science: Science is all about models. We look at something in real life and try to make a model of it. We can use this model to predict future (or new) events in real life. If the model doesn’t agree with real data, we change the model. Repeat forever.

Read the clearly written full article at Wired:
http://www.wired.com/2015/11/what-computational-physics-is-really-about

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The Universe Never Expands Faster Than the Speed of Light

Sean Carroll explains why superluminal expansion of the universe isn't even a meaningful concept:

"The expansion of the universe doesn’t have a “speed.” Really the discussion should begin and end right there. Comparing the expansion rate of the universe to the speed of light is like comparing the height of a building to your weight. You’re not doing good scientific explanation; you’ve had too much to drink and should just go home."
http://www.preposterousuniverse.com/blog/2015/10/13/the-universe-never-expands-faster-than-the-speed-of-light/

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A neutrino measurement to watch

Great science writing, and fascinating physics:

"At the end of the day, neutrinos are weird. They hang out in the quantum realm, a land of probabilities and mixing matrices and other shenanigans. But here’s what you should know. There are lots of different things we can measure about neutrinos—and one of them is a parameter called theta13 (pronounced theta one three). Theta13 relates deeply to how neutrinos mix together, and it’s here that scientists have seen the faintest hint of disagreement from different experiments."

http://www.symmetrymagazine.org/article/october-2015/a-measurement-to-watch

 

 

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