BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Solving the Hartree-Fock equations using the finite element method
  - Michael Herbst
DTSTART:20150313T130000Z
DTEND:20150313T140000Z
UID:TALK58012@talks.cam.ac.uk
CONTACT:Lucy Colwell
DESCRIPTION:Modern electronic structure theory usually employs atom-center
 ed basis functions in order\nto evaluate the required integrals and to fin
 d approximations to the electronic wave function.\nWhilst from a chemist
 ’s point of view this intuitively makes sense\, one should also keep in 
 mind\nthat this gives rise to an implicit bias regarding the positions of 
 the electrons.\n\nAn alternative approach is to use finite elements as bas
 is functions instead. Finite elements are piecewise polynomial functions\,
  which are used to discretise partial differential equations on a grid. Su
 ch a grid can be adaptively refined according to the _a posteriori_ error\
 , which allows an automatic on-the-fly optimisation of the discretisation 
 to fit the electronic structure of a molecule best.\n\nThis talk will disc
 uss how the aforementioned properties are exploited in our and previous\nw
 ork in order to solve the Hartree-Fock equations. In particular the comput
 ational scaling\ndue to the local nature fo the finite elements will be an
 alysed and the difficulties which might\narise when employing finite eleme
 nts in the context of electronic structure theory will be\ndetailed.
LOCATION:Todd Hamied Room\, Dept. of Chemistry
END:VEVENT
END:VCALENDAR