Author

Dongming Li

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Preprint Aug 2026

LDA-1/2 for Molecular Systems: A Real-Space Finite-Element Benchmark on the GW100 Set

The LDA-1/2 method provides an efficient correction to semilocal density functional theory for improving ionization energies and band gaps, yet its application to molecular systems has remained limited. In this work, we present an all-electron finite-element implementation of LDA-1/2 within the NESSIE electronic-struct...

Dongming Li, Niamh Matthews, Qing-Chuan Sang et al. · 0 citations