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SUMMARY:Simulating Thousands of Atoms using Linear Scaling BigDFT - Laura 
 Ratcliff\, University of Bristol
DTSTART:20220620T133000Z
DTEND:20220620T140000Z
UID:TALK175673@talks.cam.ac.uk
CONTACT:Dr M. Simoncelli
DESCRIPTION:Linear-scaling formalisms of density functional theory (DFT) a
 re becoming increasingly popular due to their ability to overcome the size
  limitations of standard cubic scaling implementations of DFT\, thereby en
 abling simulations of tens of thousands of atoms. One approach\, which is 
 implemented in the wavelet-based BigDFT code\, uses localised support func
 tions\, which are optimised to reflect their local chemical environment an
 d thus constitute an accurate minimal basis set. Beyond opening up a path 
 to linear scaling\, this localised description also offers an opportunity 
 for combining with different fragment based approaches. In BigDFT fragment
 s are exploited both to further reduce the computational cost for systems 
 containing repetition\, and for defining a complexity reduction reduction 
 framework for analysing the electronic structure of large systems\, for ex
 ample by enabling a graph-based description of interactions between fragme
 nts. In this talk I will describe how linear-scaling BigDFT and the relate
 d fragment approaches are used simulate large systems\, giving examples of
  the corresponding new opportunities for performing and analysing first pr
 inciples simulations of many thousand atom systems.
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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