Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculationsстатья
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Аннотация:An approximate relativistic two-component Hamiltonian
for use in molecular electronic structure calculations
is derived in the form of a sum
of fixed atom-centered kinetic and spin-orbit operators
added to the non-relativistic Hamiltonian.
Starting from the well-known zeroth-order regular approximation,
further steps are taken to get rid of its nonlinearity
in the potential, ending up with a simple formulation
with easily computable integrals that can seamlessly work
with any traditional electronic structure method.
Molecular tests show a good accuracy of this approximation.