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H2 solved by the finite element method

✍ Scribed by D. Heinemann; D. Kolb; B. Fricke

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
193 KB
Volume
137
Category
Article
ISSN
0009-2614

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✦ Synopsis

We report on the solution of the Hartree-Fock equations for the ground state of the H2 molecule using the finite element method. Both the Hartree-Fock and the Poisson equations are solved with this method to an accuracy of lo-' using only 26 x 11 grid points in two dimensions. A 4 1 x 16 grid gives a new Hartree-Fock benchmark to ten-figure accuracy.

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