Accelerated DFT

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Accelerated Density Functional Theory (DFT): Accelerating scientific discovery

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Accelerating DFT Simulations with Xcelium Multi-Core

1:30:38

Online Certification Course on Accelerated Implementation of Drink from Tap(DFT)

0:53:28

NHR Perflab Seminar: SIRIUS—a GPU-accelerated electronic-structure DFT library

0:28:36

ML-accelerated DFT sampling of catalytic processes at heterogeneous interfaces ▸ Al Fortunelli (CNR)

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Accelerated SWCNT Synthesis: Automating the Growth of Small-Diameter Nanotubes

1:04:37

Webinar60 - Orbital Optimized Density Functional Theory for Electronic Excited States

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Density Functional Theory Surrogates with JuliaSim

1:58:41

Online Certification Course on Accelerated Implementation of Drink from Tap(DFT)

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Research paper: Machine-learning accelerated geometry optimization in molecular simulation.

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L21, Peter Kratzer, Kinetic Monte Carlo

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Ir/Li/Gr doping DFT calculations

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Kieron Burke: 'Density functionals from machine learning'

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David Bowler - Large-scale and linear scaling DFT: why we need it, and how we do it - IPAM at UCLA

0:36:46

ARCHER2 webinar: Application programming interface for density functional theory software

0:41:18

Matthew Smith: Developments and Challenges in Plane-Wave Pseudopotential Density Functional Theory

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Ir/Li doping DFT calculations

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Claudia Draxl - High-throughput spectroscopy & material discovery by beyond-DFT work & data-analysis

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Michael Janik: Density functional theory studies of electrocatalysis

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Intel Max Series Product Demo: AI Accelerated HPC

0:23:26

Performance Optimization of Quantum Espresso on KNL

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Heather Kulik - Exploring multi-million compound spaces w/ chemical accuracy using machine learning

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xavier memes #memes

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DFT Paint Testing Panel for measuring paint thickness V