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UID:news291@dmi.unibas.ch
DTSTAMP;TZID=Europe/Zurich:20180716T235154
DTSTART;TZID=Europe/Zurich:20120309T090000
SUMMARY:Seminar in Numerical Analysis: Luca Frediani (University of Tromsø
 )
DESCRIPTION:Most modern molecular electronic structure calculations are bas
 ed on  Density Functional Theory (DFT) due to the very convenient balance 
  between accuracy and required computational resources. The accuracy of  t
 he result is then dependent on the quality of the functional and the  chos
 en basis set. By replacing traditional Gaussian Type Orbitals (GTOs)  with
  Multiwavelets\, the basis set can be made practically complete  making th
 e lack of the "exact" functional as the only source of error  left. We hav
 e implemented a Multiwavelet-based DFT code\, which makes use  of the inte
 gral formulation of the Kohn-Sham equations of DFT.  Different strategies 
 to optimize the density have been attempted and  will be presented. The ma
 in limitation of the present approach is the  large memory demand of the s
 oftware compared to traditional methods. In  order to overcome such a limi
 tation a massively parallel implementation  has been developed for the ker
 nel of the code: the application of the  Green's operator represented in t
 he so called Non-Standard form.
X-ALT-DESC:Most modern molecular electronic structure calculations are base
 d on  Density Functional Theory (DFT) due to the very convenient balance  
 between accuracy and required computational resources. The accuracy of  th
 e result is then dependent on the quality of the functional and the  chose
 n basis set. By replacing traditional Gaussian Type Orbitals (GTOs)  with 
 Multiwavelets\, the basis set can be made practically complete  making the
  lack of the &quot\;exact&quot\; functional as the only source of error  l
 eft. We have implemented a Multiwavelet-based DFT code\, which makes use  
 of the integral formulation of the Kohn-Sham equations of DFT.  Different 
 strategies to optimize the density have been attempted and  will be presen
 ted. The main limitation of the present approach is the  large memory dema
 nd of the software compared to traditional methods. In  order to overcome 
 such a limitation a massively parallel implementation  has been developed 
 for the kernel of the code: the application of the  Green's operator repre
 sented in the so called Non-Standard form. 
DTEND;TZID=Europe/Zurich:20120309T100000
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