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20222026
most citedAnalytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

15 citations · 22 across the 11 of their papers we have counts for

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cs.AI2026

Agentic Discovery of Exchange-Correlation Density Functionals

Titouan Duston, Jiashu Liang, Yuanheng Wang +6

The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been…