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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:20260521T050531Z
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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