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Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation.

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Self-interaction error in Kohn-Sham density functional theory (KS DFT) causes unphysical charge delocalization in proteins, leading to failed simulations. Some range-separated hybrid functionals can mitigate this issue, but caution is advised for all KS DFT applications.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Biomolecular Simulation

Background:

  • Approximate Kohn-Sham (KS) density functional theory (DFT) functionals suffer from self-interaction error (SIE).
  • SIE causes unphysical charge delocalization/fractionalization in simulations of proteins.
  • This delocalization leads to vanishing HOMO-LUMO gaps, incorrect energy spectra, and solver failures.

Purpose of the Study:

  • To investigate the unphysical charge delocalization problem in KS DFT simulations of proteins.
  • To analyze the origins and characteristics of this charge delocalization.
  • To explore potential solutions and functional choices for mitigating SIE-induced errors.

Main Methods:

  • Utilized a robust quasi-Newton self-consistent field (SCF) solver to obtain accurate solutions.
  • Analyzed charge delocalization using natural deformation orbitals derived from density matrix differences (Hartree-Fock vs. KS).
  • Evaluated the performance of various DFT functionals (semilocal, hybrid, range-separated hybrid) on model systems (amino acid pairs).

Main Results:

  • Charge delocalization can occur between charged and neutral fragments, not just charged ones.
  • Unphysical Fock operator eigenspectra of molecular fragments are identified as the cause of vanishing gaps and SCF convergence issues.
  • Some range-separated hybrid functionals partially reduce delocalization, while semilocal and standard hybrids do not.
  • Non-Aufbau solutions exist for SIE-prone functionals but are unstable.

Conclusions:

  • Unphysical charge delocalization in KS DFT simulations of proteins is a significant issue.
  • Careful selection of DFT functionals and awareness of potential artifacts are crucial.
  • Users should be cautious of small/vanishing HOMO-LUMO gaps and atypical SCF convergence in KS DFT.