dorsal/arxiv
View SchemaFast and accurate molecular Hartree-Fock with a finite-element multigrid method
| Authors | O. Beck, D. Heinemann, D. Kolb |
|---|---|
| Categories | |
| ArXiv ID | physics/0307108 |
| URL | https://arxiv.org/abs/physics/0307108 |
Abstract
We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the molecules LiH, BH, N_2 and for the Be atom in our molecular grid which agrees very well with accurate values from an atomic code. Highest accuracies were obtained by applying an extrapolation scheme; we compare with other numerical methods. For N_2 we get an accuracy below 1 nHartree.
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"abstract": "We present a multigrid scheme for the solution of finite-element Hartree-Fock\nequations for diatomic molecules. It is shown to be fast and accurate, the time\neffort depending linearly on the number of variables. Results are given for the\nmolecules LiH, BH, N_2 and for the Be atom in our molecular grid which agrees\nvery well with accurate values from an atomic code. Highest accuracies were\nobtained by applying an extrapolation scheme; we compare with other numerical\nmethods. For N_2 we get an accuracy below 1 nHartree.",
"arxiv_id": "physics/0307108",
"authors": [
"O. Beck",
"D. Heinemann",
"D. Kolb"
],
"categories": [
"physics.comp-ph",
"physics.chem-ph"
],
"title": "Fast and accurate molecular Hartree-Fock with a finite-element multigrid method",
"url": "https://arxiv.org/abs/physics/0307108"
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