ArticleJournal of chemical theory and computation2024
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Correlation-Driven Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory (CD-SCS-MP2).Journal of chemical theory and computation · 2025Article
- Prediction ofInternational journal of molecular sciences · 2025Article
- Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking.Journal of chemical theory and computation · 2024Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We analyze the varying susceptibilities of different density functional approximations (DFAs) to present spurious oscillations on the profiles of several vibrational properties. Among other problems, these spurious oscillations cause significant errors in harmonic and anharmonic IR and Raman frequencies and intensities. This work hinges on a judicious strategy to dissect the exchange and correlation components of DFAs and pinpoint the origins of these oscillations. We identify spurious oscillations in derivatives of all energy components with respect to nuclear displacements, including those energy terms that do not involve numerical integrations. These
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