Text reads: "On the road to Q-Chem 7. Key Feature of the Week: Density Functional Theory. Use our vast library of functionals to model ground and excited states; Get faster results with optimized integral algorithms, RI, and great parallel performance; Improve convergence with new features like “Robust SCF”"

Density functional theory is an essential method in any #compchem toolkit. Popular and general-purpose, it allows researchers to study electronic structure, predict geometries, model spectra, and much more. Follow along this week as we talk about #DFT in Q-Chem!

V2Rho-FNO: Fourier Neural Operator for Electronic Density Prediction

V2Rho-FNO applies 3D Fourier Neural Operators to learn the Hohenberg-Kohn potential-to-density map, achieving zero-shot generalization to unseen molecules and resolution transfer via spectral zero-padding without retraining.

#QuantumChemistry #NeuralOperator #DFT

חישוב DFT מסוג גאוסיאן-גל-מישורי עם האצת GPU ורשת מולטי-גריד ב-PySCF

GPU4PySCF מספקת האצה של עד פי 25 ביחס למעבד בעל 28 ליבות לחישובי DFT מסוג Kohn-Sham באמצעות גרעיני CUDA מותאמים המשיגים כ-80% מתפוקת FP64 השיא. חישוב אנרגיה וגרדיאנט של אשכול 256 מולקולות מים מסתיים תוך כ-30 שניות על GPU יחיד מסוג NVIDIA H100.

#כימיהקוונטית #האצתGPU #DFT

DFT Gaussian-Plane-Wave Đa Lưới Tăng Tốc GPU trong PySCF

GPU4PySCF đạt tốc độ nhanh hơn tới 25 lần so với CPU 28 nhân cho DFT Kohn-Sham thông qua các nhân CUDA tùy chỉnh đạt ~80% thông lượng FP64 đỉnh. Năng lượng và gradient của cụm 256 phân tử nước hoàn thành trong ~30 giây trên một GPU NVIDIA H100 duy nhất.

#HóaHọcLượngTử #TăngTốcGPU #DFT

PySCF में GPU-त्वरित मल्टीग्रिड गाउसियन-प्लेन-वेव DFT

GPU4PySCF कस्टम CUDA कर्नेल के माध्यम से कोहन-शैम DFT के लिए 28-कोर CPU की तुलना में 25× तक की गति प्रदान करता है, जो ~80% पीक FP64 थ्रूपुट प्राप्त करता है। एक एकल NVIDIA H100 GPU पर 256-जल क्लस्टर की ऊर्जा+ग्रेडिएंट गणना ~30 सेकंड में पूरी होती है।

#क्वांटमरसायनशास्त्र #GPUत्वरण #DFT

GPU-Accelerated Multigrid Gaussian-Plane-Wave DFT in PySCF

GPU4PySCF delivers up to 25× speedup over 28-core CPU for Kohn-Sham DFT via custom CUDA kernels achieving ~80% peak FP64 throughput. A 256-water cluster energy+gradient completes in ~30s on a single NVIDIA H100 GPU.

#QuantumChemistry #GPUAcceleration #DFT

No Kings As the president escalates his authoritarian power grab, the NO KINGS non-violent movement continues to rise stronger. We are united once again to remind the world: America has No Kings and the power ...

#NoKings #DFT #ImpeachTrump

View to the front and windscreen obscuration

2/ Government regs re obstructions to windscreens have been in place since 2010 www.gov.uk/government/p...

Roads police have been handing out £100 FPNs for years.

Does no one in #DfT check this stuff @simonlightwood.org.uk @heidialexander.bsky.social before publication?

Picture used in the RIS3 document - a driver fiddles with a mobile phone attached to the windscreen under the rear view mirror, in the swept zone of the windscreen

#HMG #DfT published the Road Investment Strategy 3 (#RIS3) this morning. Page num'd 13 of the pdf assets.publishing.service.gov.uk/media/69c426... , sectioned "Vision" has a picture of driver fiddling with a mobile phone under the rear view mirror.

It is an offence to put a device in this position.

Materials Project, AFLOW, OQMD, or JARVIS-DFT: which one do you query first?

The answer depends on what you're measuring. We compared all four on coverage, DFT settings, and update cadence.

Full comparison → alloybase.app/blog/posts/m...

#MaterialsInformatics #ComputationalMaterialsScience #DFT

Today's pack. (3/16/2026). What are you considering? What's your pick? What you hoping to wheel? #P1P1 #MTG #DFT #MTGAetherdrift #Aetherdrift #Draft #magicthegathering

Today's pack. (3/15/2026). What are you considering? What's your pick? What you hoping to wheel? #P1P1 #MTG #DFT #MTGAetherdrift #Aetherdrift #Draft #magicthegathering

Today's pack. (3/14/2026). What are you considering? What's your pick? What you hoping to wheel? #P1P1 #MTG #DFT #MTGAetherdrift #Aetherdrift #Draft #magicthegathering

Today's pack. (3/13/2026). What are you considering? What's your pick? What you hoping to wheel? #P1P1 #MTG #DFT #MTGAetherdrift #Aetherdrift #Draft #magicthegathering

Today's pack. (3/12/2026). What are you considering? What's your pick? What you hoping to wheel? #P1P1 #MTG #DFT #MTGAetherdrift #Aetherdrift #Draft #magicthegathering

ウェブメディア #iConnect007 は、基板実装関連の電子書籍 “The Printed Circuit Assembler’s Guide to…™ ” シリーズの最新刊 “Design for Test: A Practical Guide to Test and Inspection” (テスト容易化設計 (DFT): テストと検査の実践ガイド) を公開。PDF版、全64頁。内容紹介とダウンロードは iconnect007.com/dft から。
#PCBAssembly #Guide #DFT

#DFT #DunkelFellTanz #Furry #FurryFandom #Furdance #Nightlife #Party #Industrial #EBM #Darkmusic #Music #SchadowLeverkusen #Video #Photography #Fotografie

📷 2026-03-07 Dunkelfelltanz Mælstrom Shadow Leverkusen

#DFT #DunkelFellTanz #Furry #FurryFandom #Furdance #Nightlife #Party #Industrial #EBM #Darkmusic #Music #SchadowLeverkusen #Video #Photography #Fotografie

Ein paar Impressionen+Videoclip vom Dunkelfelltanz Mælstrom im Shadow Leverkusen.

📷 2026-03-07 Dunkelfelltanz Mælstrom Shadow Leverkusen

🧵⤵️

Green and pink stage lights and the silhouette of a wolf fursuit in front

About last weekend 🪩
#DFT #Dunkelfelltanz

Diese Nacht ist unsere Nacht.

Wir freuen uns darauf euch zu umhüllen und mit düsteren Melodien eure Herzen zu füllen.

Wir sehen uns an den Toren zur Unterwelt.

#dunkelfelltanz #dft #furry #furryfandom #furdance #music #industrial #ebm #darkelectro #darkmusic

Spectrogram obtained with a standard Constant-Q Sliding Discrete Fourier Transform. Horizontally: time (10 s). Vertically: frequency, logarithmically spaced, from 20 Hz at the bottom to 20 kHz at the top, for a sampling rate of 44.1 kHz. Luminance: 0.5 dB per 8-bit step. The CQSDFT here is the Hann window version, Q = 74 (very high).

Spectrogram obtained with the modified Constant-Q Sliding Discrete Fourier Transform (oscillator but no correction). Horizontally: time (10 s). Vertically: frequency, logarithmically spaced, from 20 Hz at the bottom to 20 kHz at the top, for a sampling rate of 44.1 kHz. Luminance: 0.5 dB per 8-bit step. The CQSDFT here is the Hann window version, Q = 74 (very high).

(1/2)
I found a nice improvement to the Constant-Q Sliding DFT¹.

Using single precision calculation (32-bit float) generates some remanent noise because of the recursive nature of the algorithm: a running sum combined with complex rotations.

Replacing the […]

[Original post on piaille.fr]

"The #DfT Department [for Transport] plans to publish the third Road Investment Strategy in March 2026"

bsky.app/profile/dft-...

Check out this recent preprint! Authors present benchmarks of several SF-TDDFT variants and assess the efficacy of each for modeling strongly correlated systems. They use Q-Chem's SF and SA-SF. doi.org/10.26434/che... #compchem #DFT

Try Q-Chem: q-chem.com/try/

Computational Chemistry can be very noisy 😅😬

Teaching today at @ua.es about #DFT calculations of weakly bound systems, using @orca-qc-official.bsky.social and @avogadro.cc

#compchem #theochem #quantumchem

Badgedesign ☑️
T-Shirts, sind im Druck ☑️
Ein neues Video ist im Anmarsch ☑️
Technik ☑️
Abendprogramm ☑️
Musik wird gemischt ☑️
Wichtige Sachen sind eingekauft ☑️
Dekoration ☑️
Und und und... Ja, wird geil.

Zusammenfassung folgt demnächst. Stay tuned!

#dunkelfelltanz #dft #furry #furryfandom #furdance

Oh, FFS!

LibDem MP @vikkislademp.bsky.social asks if #DfT "has plans to make it a requirement for cyclists to wear high visibility attire when cycling on public roads."

As Surrey Police said "We have cars covered in it and big flashy lights and drivers still don't see us"

bsky.app/profile/dft-...

In May, the #DfT has the ability to do the right thing with #escooters. We did receive a response from them as to why they're illegal now (but rental corporations have immunity).

We're going to release our report at the same time.

We shall see.

DfT refuses to say if Bedford’s corrected pothole data changes red rating - Bedford Independent The DfT has refused to say whether corrected pothole data from Bedford Borough Council has been processed or would change Bedford’s...

Bedford Borough Council had sent incorrect data to the DfT, which they believe contributed to the authority receiving a red rating. Full story in comments...

#Bedford #BedfordNews #Potholes #LocalAuthority #DfT #Transport

Wow! Back home with a full list of ideas to still develop and benchmark #DFT functionals! Thanks again to @group-ctm.bsky.social and @ctm-itodys.bsky.social for this brainstorming and all the accompaying discussions

T-Shirt reveal!

Behold! Ich darf unsere fantastische Artist vorstellen; t.me/ceruna.
Verantwortlich fürs Design und Motiv. Absolut Metal.

Für die Rückseite bin ich verantwortlich (t.me/chijin), dafür dürft ihr mich dann lynchen ;)

#dunkelfelltanz #dft #dance #furdance #industrial #ebm #darkmusic