A theory for strictly localized orbitals from spatial partitioning is developed using the discontinuous Galerkin method and demonstrated on 1D diatomic models with variational results close to conventional calculations.
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Strictly localized orbitals from spatial partitioning with the discontinuous Galerkin method
A theory for strictly localized orbitals from spatial partitioning is developed using the discontinuous Galerkin method and demonstrated on 1D diatomic models with variational results close to conventional calculations.