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math-ph2021
Upper bounds of local electronic densities in molecules
Sohei Ashida
The eigenfunctions of electronic Hamiltonians determine the stable structures and dynamics of molecules through the local distributions of their densities. In this paper an a prior…
physics.chem-ph2021
Methods for accurate calculations of multi-center integrals of squared Coulomb potentials for lower bounds to energy levels of molecular systems
Sohei Ashida
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurat…