Reduction of Hartree-Fock Wavefunctions to Kohn-Sham Effective Potentials Using Multiresolution Analysis.

We present a highly accurate numerical implementation for computing the Kohn-Sham effective potentials for molecules based on a Hartree-Fock wavefunction and density, following the RKS approach of Staroverov and co-workers [ J. Chem. Phys. 2014, 140, 18A535]. Potentials and orbitals are represented in a multiresolution wavelet basis, avoiding basis set incompleteness-related issues. Together with the RKS method, the often occurring problems of oscillating potentials are removed. The MRA implementation of the RKS method allows the generation of molecular Kohn-Sham potentials of benchmark quality. Numerical data for atoms up to Kr and a number of molecules are given, with a special emphasis on the role of nodal planes in the calculations, as showcased in HCN and benzene.

• Publication year

  2021

• Venue

  Journal of Chemical Theory and Computation

• Publication date

  2021-02-23

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1021/acs.jctc.0c01103PMID 33620202
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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