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Finite element method for the accurate solution of diatomic molecules

Heinemann, Dirk
Fricke, Burkhard
Kolb, Dietmar

We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2.

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@article{urn:nbn:de:hebis:34-2008091023593,
  author    ={Heinemann, Dirk and Fricke, Burkhard and Kolb, Dietmar},
  title    ={Finite element method for the accurate solution of diatomic molecules},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1989}
}