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Author

M. Pavanello

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Oct 2026

Stable and transferable exchange-correlation potentials via machine-learned density-independent mapping.

We present a machine-learning framework, density-independent mapping for exchange-correlation, for incorporating XC effects into density functional theory via a density-independent mapping from the external potential to the XC potential. By predicting the ground-state XC potential in a one-shot manner and holding it fi...

Min Chen, Yu Xie, M. Pavanello et al. · 0 citations
Preprint Sep 2026

Nonempirical Time-Dependent Density Functional Theory Framework for Nonlocal Exchange--Correlation Potentials

Advanced, orbital-dependent exchange--correlation (XC) functionals can significantly improve the description of electronic structural properties, but they substantially worsen spectral properties that are computed within standard linear-response time-dependent density functional theory frameworks. This is not a failure...

Z. Moldabekov, M. Pavanello, T. Gawne et al. · 0 citations

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