How Well Does Kohn-Sham Regularizer Work for Weakly Correlated Systems?

Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for strongly correlated systems. Here we test KSR for weak correlation. We propose spin-adapted KSR (sKSR) with trainable l...

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Veröffentlicht in:	arXiv.org 2022-03
Hauptverfasser:	Kalita, Bhupalee, Pederson, Ryan, Chen, Jielun, Li, Li, Burke, Kieron
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Science - Learning Correlation Density functional theory Machine learning Physics - Chemical Physics
Online-Zugang:	Volltext
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