Software & consulting offering atomistic simulations and training to industry and academia. Expertise in SIESTA and Abinit among many others.

Donostia - San Sebastián
Joined February 2015
Simune Atomistics S.L. retweeted
[2312.03375] A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals #compchem arxiv.org/abs/2312.03375
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Simune Atomistics S.L. retweeted
Meet leaders of #QuantumComputing and #quantuminformationtheory Juan Ignacio Cirac @maxplanckpress, Jens Eisert @jenseisert and Antonio Acin @ICFOnians - may 7-10 San Sebastian-Spain quantumconf.eu
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Simune Atomistics S.L. retweeted
“Simplicity is a great virtue but it requires hard work to achieve it and education to appreciate it. And to make matters worse: complexity sells better.” — Edsger Dijkstra
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Simune Atomistics S.L. retweeted
Our paper is out in which we used the new time evolution integrator recently implemented in the #SIESTAcode to simulate nonlinear stopping for electrons in water
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Simune Atomistics S.L. retweeted
While homemade toy like this one appears to be precariously balanced, it's designed so that the center of gravity is below the pivot point ➡️restoring torque ➡️stable equilibrium [read more: buff.ly/33h1q3o] [📹 buff.ly/3jd63nu]
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Simune Atomistics S.L. retweeted
The journey to accurately determine the geometric structure of a water molecule is a fascinating chapter in the history quantum mechanics. Linus Pauling, in 1931, first estimated the angle to be 90°, utilizing the then-novel approximations in quantum mechanics. This initial approximation was further investigated in E. K. Plyler's paper, Phys. Rev. 39, 77 (1932), where the angle was calculated based on the infrared absorption frequencies of water. The results came remarkably close but were not precise, resulting in an angle of 115°. A significant development occurred in 1945, with the publication of the book G. Herzberg, Molecular Spectra and Molecular Structure Vol. II, which for years was considered the authoritative source for the water molecule's angle. The data derived from a series of experiments conducted by R. Mecke and his team from 1933 to 1942, mainly reported in German. From their infrared spectroscopy studies, the angle was deduced to be 104.45°. The scientific expedition to unravel the geometric structure of a water molecule serves as a reminder of the persistent pursuit of truth that marks every scientist's quest.
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Simune Atomistics S.L. retweeted
Replying to @SiestaDFT
@SiestaDFT in the #Cloud? Yes, Siesta binaries simuneatomistics.com/service… run on @awscloud, also via ASAP GUI.
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Simune Atomistics S.L. retweeted
The definitive thread of the best videos ever made by EU Institutions. Some funny. Some provocative. Some weird. Feel free to send me your favourite or to add them directly as comments. 1/ The Chemical Party- by Marie Curie Actions programme
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Simune Atomistics S.L. retweeted
I recently discovered this gem: github.com/rougier/scientifi… Scientific Visualizations in python with @matplotlib. It's time to learn it properly now, to create floating axis plots💥 and much more. Code for this figure from the book: github.com/rougier/scientifi…
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Simune Atomistics S.L. retweeted
arXiv.org@arxiv17 Feb 2022
Dear arXiv authors, articles submitted in 2022 are now automatically assigned DOIs that align with the arXiv ID blog.arxiv.org/2022/02/17/ne…
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Simune Atomistics S.L. retweeted
Bonita imagen de la Charla de Maria A. Blasco: velocidad de acortamiento de telomeros de diferentes animales. #DíaMundialContraelcáncer
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Simune Atomistics S.L. retweeted
Real Python
@realpython29 Jan 2022
🐍⚙ Python Trick - Filtering truthy values Use Python's built-in filter function to extract elements of iterable that evaluate to True by passing None on the function parameter.
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Simune Atomistics S.L. retweeted
We are hiring! We have a very exciting open PostDoc Position in theory and modelling of quantum spin phases in low-dimensional carbon nanomaterials. Find out more on our website: empa.ch/web/s205/open-positi… @Empa_CH @nccr_marvel @aiidateam #physics #quantum #compchem #postdocjobs
Jesus, these videos on magnetism are made so perfect! Used them in my lecture. The French simply have an eye for beauty... #quantum #magnets #scicomm toutestquantique.fr/en/magne…
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Simune Atomistics S.L. retweeted
Millennium Prize Problems progress after 21 years ▓▓░░░░░░░░░░░░░ 14% (1/7 solved - Poincaré Conjecture)
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Simune Atomistics S.L. retweeted
👏👏🏅Congratulations to Raúl Angulo @Ikerbasque at DIPC and Sebastián Bergeret from @CFMdonostia for receiving the Friedrich Wilhelm Bessel Research #Award from the Alexander von Humboldt Foundation @AvHStiftung 👉 ow.ly/6Ybf50HcavE
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Simune Atomistics S.L. retweeted
If you're a developer, you likely use Git all the time. But you might not be using more advanced commands that can really speed up your workflow. In this course, you'll learn advanced Git tools like interactive rebase, cherry-picking, reflog, & more. freecodecamp.org/news/advanc…
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Simune Atomistics S.L. retweeted
Web Development with Python and Vue.js Components This post describes how we utilize Vue.js to enhance our web applications. blog.reverielabs.com/python-…
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Wondering why that network or compiler runtime library isn't found? libtree is like ldd, but it tells you why libraries were found (or not): RPATH, RUNPATH, LD_LIBRARY_PATH, ld.so.conf, etc. Also, fancy colors. Try it! github.com/haampie/libtree c/o @stabbbles
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