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SUMMARY:Finite Element Calculations for Molecules with multiple Coulomb Ce
nters
DTSTART;VALUE=DATE-TIME:20110715T070000Z
DTEND;VALUE=DATE-TIME:20110715T073000Z
DTSTAMP;VALUE=DATE-TIME:20240617T235459Z
UID:indico-contribution-4978@events.saip.org.za
DESCRIPTION:Speakers: Moritz Braun (University of South Africa)\nEfficient
and reliable methods to solve effective three dimensional Schroedinger e
quations are an important ingredient for both density functional as well
as Hartree Fock methods used to calculate the properties of molecules and
solids. In order to judge the accuracy of popular methods such as using G
aussian basis functions or smooth pseudo potentials it is desirable to use
a method that promises to be less basis dependent. \nSuch a method is the
finite element method\, where the convergence of the wave functions and e
igen values can be systemically improved. In combination with using a prod
uct ansatz of a function f(r) satisfying the cusp conditions at all nucl
ei and a smooth function phi(r) for the wave function this provides a meth
od to calculate all electron wave functions. The efficiency of this appro
ach in practice depends crucially on finding a finite element grid which p
rovides enough points where needed but does not “waste “ points where
not required. In this contribution results obtained for simple molecules v
ia two and three dimensional calculations are given.In addition the fin
ite element calculations are discussed in some detail.\n\nhttps://events.s
aip.org.za/event/7/contributions/4978/
LOCATION: Acro5
URL:https://events.saip.org.za/event/7/contributions/4978/
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