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.
Karton , author S
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New diagnostics ΔI_ND[(T)] and r_I[(T)] based on Matito's I_ND measure predict the importance of post-CCSD(T) correlation effects.
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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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Toward an affordable density-based measure for the quality of a coupled cluster calculation
New diagnostics ΔI_ND[(T)] and r_I[(T)] based on Matito's I_ND measure predict the importance of post-CCSD(T) correlation effects.