#DFT

2025-06-11

От месяцев к минутам. Как мы применяем машинное обучение для поиска перспективных литий-ионных проводников

Привет, я Артем Дембицкий, аспирант программы «Науки о материалах» и стажёр‑исследователь Центра энергетических технологий Сколтеха, а также младший научный сотрудник команды «Дизайн новых материалов» Института AIRI. Мы с коллегами используем модели машинного обучения для разработки новых материалов с улучшенными свойствами. Недавно статья с результатами нашего исследования вышла в npj Computational materials — журнале из семейства Nature. Совместными усилиями Сколтеха и AIRI мы оценили применимость машинного обучения для ускоренного поиска литий‑ионных проводников, а также показали практический пример использования универсальных межатомных потенциалов для подбора защитных покрытий катодов твердотельных аккумуляторов. В этой статье хотелось поделиться подробностями нашей работы, а также в целом рассказать об этих материалах и о том, как их ищут.

habr.com/ru/companies/airi/art

#MLforchemistry #литийионные_аккумуляторы #dft #MLIP #uMLIP #литийионные_проводники

2025-05-30

New publication doi.org/10.1103/PhysRevB.111.2

New algorithm for the #inverseproblem of Kohn-Sham #densityfunctionaltheory (#dft), i.e. to find the #potential from the #density.

Outcome of a fun collaboration of @herbst with the group of Andre Laestadius at #oslomet to derive first mathematical error bounds for this problem

#condensedmatter #planewave #numericalanalysis #convexanalysis #dftk

2025-05-06

New preprint from our team: arxiv.org/abs/2409.04372

A new algorithm for computing #material properties in #densityfunctionaltheory (#dft) based on inexact #krylov methods: we safe 40% computational cost by an adaptive selection of convergence tolerances inspired from #mathematical analysis.

#condensedmatter #planewave #dfpt #response #physics #simulation #computation

2025-03-31

I'm playing Aetherdrift Drafts (no Alchemy), live now at twitch.tv/mad_moses Come hang out! #mtg #arena #dft #draft #limited #MagicTheGathering

Snow Foxx 🦊Snow_Foxx@bark.lgbt
2025-03-26

Some impressions of the #Dunkelfelltanz ( @dunkelfelltanz.bsky.social ) last weekend. From all the furdances I attended in the past this definitely was one of the best. The organizers really did a great job :neofox_heart: and created a very unique and awesome atmosphere. They even brought a coffin and some lanterns for "decorating" the entrance :neofox_3c: Hope for a soon repeat :3

📷: Me

#furry #furryfandom #fursuit #furdance #DFT

A photography showing a banner hanging on the wall and having a dancing anthro character on it, holding two glowing light sticks in their paws. The inscription on the bottom of the banner says "Dunkelfelltanz".A photography showing the dancefloor of the Dunkelfelltanz before the dance started, illuminated in purple light.A photography of a lantern, glowing in tones of purple and having some obscure symbols on it.A picture of a fox fursuiter with glowing blue eyes, partially visible at the bottom of the image. Behind the suiter some other suiters are visible, dancing on the dancefloor while being illuminated by blue spotlights.
Pustam | पुस्तम | পুস্তম🇳🇵pustam_egr@mathstodon.xyz
2025-03-23

The Fourier Transform is a mathematical operation that transforms a function of time (or space) into a function of frequency. It decomposes a complex signal into its constituent sinusoidal components, each with a specific frequency, amplitude, and phase. This is particularly useful in many fields, such as signal processing, physics, and engineering, because it allows for analysing the frequency characteristics of signals. The Fourier Transform provides a bridge between the time and frequency domains, enabling the analysis and manipulation of signals in more intuitive and computationally efficient ways. The result of applying a Fourier Transform is often represented as a spectrum, showing how much of each frequency is present in the original signal.

\[\Large\boxed{\boxed{\widehat{f}(\xi) = \int_{-\infty}^{\infty} f(x)\ e^{-i 2\pi \xi x}\,\mathrm dx, \quad \forall\xi \in \mathbb{R}.}}\]

Inverse Fourier Transform:
\[\Large\boxed{\boxed{ f(x) = \int_{-\infty}^{\infty} \widehat f(\xi)\ e^{i 2 \pi \xi x}\,\mathrm d\xi,\quad \forall x \in \mathbb R.}}\]

The equation allows us to listen to mp3s today. Digital Music Couldn’t Exist Without the Fourier Transform: bit.ly/22kbNfi

#Fourier #FourierTransform #Transform #Time #Frequency #Space #TimeDomain #FrequencyDomain #Wavenumber #WavenumberDomain #Function #Math #Maths #JosephFourier #Signal #Signals #FT #IFT #DFT #FFT #Physics #SignalProcessing #Engineering #Analysis #Computing #Computation #Operation #ComplexSignal #Sinusoidal #Amplitude #Phase #Spectra #Spectrum #Pustam #Raut #PustamRaut #EGR #Mathstodon #Mastodon #GeoFlow #SpectralMethod

2025-03-17

I'm playing Aetherdrift Drafts (no Alchemy), live now at twitch.tv/mad_moses Come hang out! #mtg #arena #dft #draft #limited #MagicTheGathering

2025-03-14

I'm playing Aetherdrift Drafts (no Alchemy), live now at twitch.tv/mad_moses Come hang out! #mtg #arena #dft #draft #limited #MagicTheGathering

2025-03-11

‪I'm playing Aetherdrift Drafts (no Alchemy), live now at twitch.tv/mad_moses Come hang out! #mtg #arena #dft #draft #limited #MagicTheGathering

2025-03-10

‪I'm playing Aetherdrift Drafts (no Alchemy), live now at twitch.tv/mad_moses Come hang out! #mtg #arena #dft #draft #limited #MagicTheGathering

Charles Choi 최 민수kickingvegas@sfba.social
2025-03-07

King Most livestream on #kalw from 111 Minna for #DFT #sanfrancisco #dj

Michael Herbstherbst@social.epfl.ch
2025-03-05

Just delivered a talk on algorithmic differentiation in our #dftk density-functional theory code at the #cecam workshop on #dft and #ai

Slides: michael-herbst.com/talks/2025.
#julialang demo: michael-herbst.com/talks/2025.

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