Examining the Impact of Local Condition Violations on Energy Computations in DFT
arxiv(2024)
摘要
This work introduces Extent of Violation Indices (EVIs), a novel metric for
quantifying how well exchange-correlation functionals adhere to local
conditions. Applying EVIs to a diverse set of molecules for GGA functionals
reveals widespread violations, particularly for semi-empirical functionals. We
leverage EVIs to explore potential connections between these violations and
errors in chemical properties. While no correlation is observed for atomization
energies, a link emerges between EVIs and total energies. Similarly, the
analysis of reaction energies suggests weak positive correlations for specific
conditions, but definitive conclusions about error cancellation require
advancements in both functional accuracy and our understanding of cancellation
mechanisms. Overall, this study highlights EVIs as a powerful tool for
analyzing functional behavior and adherence to local conditions, paving the way
for future research to fully elucidate the impact of violations on energy
errors.
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