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