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University of Cambridge > Talks.cam > Theoretical Chemistry Informal Seminars > Solving the Hartree-Fock equations using the finite element method

## Solving the Hartree-Fock equations using the finite element methodAdd to your list(s) Download to your calendar using vCal - Michael Herbst
- Friday 13 March 2015, 13:00-14:00
- Todd Hamied Room, Dept. of Chemistry.
If you have a question about this talk, please contact Lucy Colwell. Modern electronic structure theory usually employs atom-centered basis functions in order to evaluate the required integrals and to find approximations to the electronic wave function. Whilst from a chemistâ€™s point of view this intuitively makes sense, one should also keep in mind that this gives rise to an implicit bias regarding the positions of the electrons. An alternative approach is to use finite elements as basis functions instead. Finite elements are piecewise polynomial functions, which are used to discretise partial differential equations on a grid. Such a grid can be adaptively refined according to the This talk will discuss how the aforementioned properties are exploited in our and previous work in order to solve the Hartree-Fock equations. In particular the computational scaling due to the local nature fo the finite elements will be analysed and the difficulties which might arise when employing finite elements in the context of electronic structure theory will be detailed. This talk is part of the Theoretical Chemistry Informal Seminars series. ## This talk is included in these lists:- All Talks (aka the CURE list)
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