Description of two-electron atoms with correct cusp conditions

2019

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DOI 10.1088/1361-6455/ab3d13
Data confidence 70 medium
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Abstract

Abstract New sets of functions with arbitrarily large finite cardinality are constructed for two-electron systems. Functions from these sets exactly satisfy Kato’s cusp conditions. The new functions are particular linear combinations of Hylleraas- and Kinoshita-type terms. The energies of the system can be calculated by a standard variational calculation, leading to a matrix eigenvalue problem. There is no need for a constrained optimization to satisfy the cusp conditions. In the numerical examples, the ground state energies of the He atom and the H − ion are considered and several expectation values are calculated for the He.