2025/06/09 by G. Schiwietz, P.L. Grande, Schiwietz, G. +1
Physics and Astronomy · Chemistry · Materials Science · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Hydrogen Storage and Materials
paper · pdf · doi:10.48550/arxiv.2506.08286
In this work we describe a model for the exchange interaction of electrons, as it follows from the Pauli exclusion principle. Starting from Hartree-Fock theory and making use of the free electron-gas model we propose a simple scheme to calculate the exchange-potential for atoms as well as simple molecules and solids. This method assures the correct asymptotic long-range behavior of the potential, contrary to local-density approximations that rely on a strongly simplified generalization of the well-known Kohn-Sham or Slater exchange interaction. Furthermore, our results approach the Kohn-Sham results in the interstitial space of solids. As a benchmark test, total energies and eigenenergies for atoms from He to Xe computed within our model are compared to other calculations as well as to experimental data.