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DTSTART:19700329T010000
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CATEGORIES:Theoretical Chemistry Informal Seminars
SUMMARY:Solving the Hartree-Fock equations using the finit
e element method - Michael Herbst
DTSTART;TZID=Europe/London:20150313T130000
DTEND;TZID=Europe/London:20150313T140000
UID:TALK58012AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/58012
DESCRIPTION:Modern electronic structure theory usually employs
atom-centered basis functions in order\nto evalua
te the required integrals and to find approximatio
ns to the electronic wave function.\nWhilst from a
chemistâ€™s point of view this intuitively makes se
nse\, one should also keep in mind\nthat this give
s rise to an implicit bias regarding the positions
of the electrons.\n\nAn alternative approach is t
o use finite elements as basis functions instead.
Finite elements are piecewise polynomial functions
\, which are used to discretise partial differenti
al equations on a grid. Such a grid can be adaptiv
ely refined according to the _a posteriori_ error\
, which allows an automatic on-the-fly optimisatio
n of the discretisation to fit the electronic stru
cture of a molecule best.\n\nThis talk will discus
s how the aforementioned properties are exploited
in our and previous\nwork in order to solve the Ha
rtree-Fock equations. In particular the computatio
nal scaling\ndue to the local nature fo the finite
elements will be analysed and the difficulties wh
ich might\narise when employing finite elements in
the context of electronic structure theory will b
e\ndetailed.
LOCATION:Todd Hamied Room\, Dept. of Chemistry
CONTACT:Lucy Colwell
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