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Finite-difference versus finite-element methods

✍ Scribed by Jacek Kobus

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
433 KB
Volume
202
Category
Article
ISSN
0009-2614

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✦ Synopsis

The finite-difference numerical Hartree-Fock method for diatomic molecules is compared with its finite-element counterpart. A comparison of the total and orbital energies for several atomic and diatomic systems shows that the finite-difference method is not inferior to the finite-element one, in contrast to a recent report claiming the contrary. Moreover, the basis set error of the Hartree-Fock-limit potential energy curves for He,, Be, and HeLi+ is given.

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