Rowan (@rowansci) 's Twitter Profile
Rowan

@rowansci

molecular design and simulation tools for scientists. (also see our literature-posting account @RowanReads.)

(cover image from @owl_posting)

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linkhttp://rowansci.com calendar_today14-07-2023 14:27:44

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Rowan
@rowansci

9 months ago

Choosing good DFT functionals is hard! There's a web of different forms & corrections, and it's often non-obvious how they stick together. Our guide for non-experts weaves its way through GGAs, mGGAs, hybrids, range-separated hybrids, double hybrids, & dispersion corrections:

Choosing good DFT functionals is hard! There's a web of different forms & corrections, and it's often non-obvious how they stick together. Our guide for non-experts weaves its way through GGAs, mGGAs, hybrids, range-separated hybrids, double hybrids, & dispersion corrections: