Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
URL https://pubs.aip.org/jcp/article/136/12/124114/72521/ Explicitly-correlated-Wn-theory-W1-F12-and-W2-F12
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RC-xTC replaces the TC reference energy computed in a small basis with its larger-basis counterpart while retaining the small-basis correlation contribution, yielding improved atomization energies on the HEAT set.
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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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An Additive Reference Correction Scheme for the Transcorrelated Method
RC-xTC replaces the TC reference energy computed in a small basis with its larger-basis counterpart while retaining the small-basis correlation contribution, yielding improved atomization energies on the HEAT set.