density functional theory

also referred to as: dft

2 statements across 2 episodes · 0 bullish · 2 bearish · 2 people on the record · first statement Jan 28, 2026 by Andrew White · across every show →

Everything said about density functional theory, oldest first

Jan 28, 2026 bearish

Opinion

White: Molecular dynamics and DFT are overrated in materials science

“So, I think molecular dynamics is overrated. And DFT is overrated. In fact, DFT may be even more overrated than like the dynamics.”

Andrew White Jan 28, 2026 ▶ 40:12 🔬 From Red Teaming GPT-4 to Automating Drug Discovery: The Future of AI in Science — Andrew White

Mar 24, 2026 bearish

Assertion Supported

Materials Project and Open Catalyst datasets rely on low-fidelity DFT calculations

“Materials project open catalyst project, these do provide good leaderboards, but some of the limitations that are the data comes from not very high fidelity density functional theory. So I'd say that's a second challenge is that we're all, all the smartest ML …”

Heather Kulik Mar 24, 2026 ▶ 18:19 🔬There Is No AlphaFold for Materials — AI for Materials Discovery with Heather Kulik

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density functional theory

Everything said about density functional theory, oldest first

Turn any episode into a week of clips.