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**Harvard**

Morrison, J., Boyd, S., Marsano, L., Bialecki, B., Ericsson, T. och Santos, J. (2009) *Numerical methods for solving the Hartree-Fock equations of diatomic molecules I.*.

** BibTeX **

@article{

Morrison2009,

author={Morrison, John C. and Boyd, Scott and Marsano, Luis and Bialecki, Bernard and Ericsson, Thomas and Santos, Jose Paulo},

title={Numerical methods for solving the Hartree-Fock equations of diatomic molecules I.},

journal={Communications in Computational Physics},

issn={1815-2406},

volume={5},

issue={5},

pages={959-985},

abstract={The theory of domain decomposition is described and used to divide the variable domain of a diatomic molecule into separate regions which are solved independently. This approach makes it possible to use fast Krylov methods in the broad interior of the region while using explicit methods such as Gaussian elimination on the boundaries. As is demonstrated by solving a number of model problems, these methods enable one to obtain solutions of the relevant partial differential equations and eigenvalue equations accurate to six significant figures with a small amount of computational time. Since the numerical approach described in this article decomposes the variable space into separate regions where the equations are solved independently, our approach is very well-suited to parallel computing and offers the long term possibility of studying complex molecules by dividing them into smaller fragments that are calculated separately.},

year={2009},

keywords={Fast Krylov methods, splines, Hartree-Fock equations, diatomic molecules, eigenvalue problem. },

}

** RefWorks **

RT Journal Article

SR Print

ID 103545

A1 Morrison, John C.

A1 Boyd, Scott

A1 Marsano, Luis

A1 Bialecki, Bernard

A1 Ericsson, Thomas

A1 Santos, Jose Paulo

T1 Numerical methods for solving the Hartree-Fock equations of diatomic molecules I.

YR 2009

JF Communications in Computational Physics

SN 1815-2406

VO 5

IS 5

SP 959

OP 985

AB The theory of domain decomposition is described and used to divide the variable domain of a diatomic molecule into separate regions which are solved independently. This approach makes it possible to use fast Krylov methods in the broad interior of the region while using explicit methods such as Gaussian elimination on the boundaries. As is demonstrated by solving a number of model problems, these methods enable one to obtain solutions of the relevant partial differential equations and eigenvalue equations accurate to six significant figures with a small amount of computational time. Since the numerical approach described in this article decomposes the variable space into separate regions where the equations are solved independently, our approach is very well-suited to parallel computing and offers the long term possibility of studying complex molecules by dividing them into smaller fragments that are calculated separately.

LA eng

OL 30