Aufsatz
Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method
Zusammenfassung
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.
Zitierform
In: Physical review / A. - Melville, NY : AIP, 38.1988, S. 4994 - 5001Zitieren
@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},
year={1988}
}
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2008-09-15T13:12:30Z 2008-09-15T13:12:30Z 1988 0556-2791 1050-2947 urn:nbn:de:hebis:34-2008091523812 http://hdl.handle.net/123456789/2008091523812 604179 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method Aufsatz 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. open access In: Physical review / A. - Melville, NY : AIP, 38.1988, S. 4994 - 5001 Heinemann, Dirk Fricke, Burkhard Kolb, Dietmar
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