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physics.chem-ph2024
Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound
Anthony Scemama, Andreas Savin
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six…
physics.chem-ph2024
A modified expression for the Hamiltonian expectation value exploiting the short-range behavior of the wave function
Anthony Scemama, Andreas Savin
The expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for m…
physics.chem-ph2024
Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
Anthony Scemama, Andreas Savin
In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of…