Reduction of Hartree-Fock Wavefunctions to Kohn-Sham Effective Potentials Using Multiresolution Analysis
| Autor: | Julius B. Stückrath, Florian A. Bischoff |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics
010304 chemical physics Basis (linear algebra) Multiresolution analysis Hartree–Fock method Kohn–Sham equations 01 natural sciences Computer Science Applications Wavelet Atomic orbital Quantum mechanics 0103 physical sciences Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry Wave function Basis set |
| Zdroj: | Journal of chemical theory and computation. 17(3) |
| ISSN: | 1549-9626 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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