Electronic Structure Calculations with the Exact Pseudopotential and Interpolating Wavelet Basis

  title={Electronic Structure Calculations with the Exact Pseudopotential and Interpolating Wavelet Basis},
  author={Tommi H{\"o}yn{\"a}l{\"a}nmaa and Tapio T. Rantala},
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets such as STO or contracted GTO. With another basis or for heavy elements, the pseudopotentials may appear as a practical alternative. Here, we introduce the exact pseudopotential (EPP) to remove the Coulomb singularity and test it for orbitals of small atoms with the interpolating wavelet basis set. We apply EPP to the Galerkin method with a basis set consisting of Deslauriers–Dubuc… 



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