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Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method

Heinemann, Dirk
Fricke, Burkhard
Kolb, Dietmar

We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available method.

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@article{urn:nbn:de:hebis:34-2008091523812,
  author    ={Heinemann, Dirk and Fricke, Burkhard and Kolb, Dietmar},
  title    ={Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1988}
}