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Unveiling the Physics Behind Hybrid Functionals.

Szymon ŚmigaLucian A Constantin
Published in: The journal of physical chemistry. A (2020)
We show that accurate exchange-correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.
Keyphrases
  • density functional theory
  • molecular dynamics
  • risk assessment
  • high resolution
  • mass spectrometry
  • quantum dots
  • monte carlo