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SUMMARY:Simulating Disordered Supramolecular Materials for Organic Electro
 nics using Linear Scaling Density Functional Theory - Dr Laura Ratcliff\, 
 Imperial College London
DTSTART:20200220T141500Z
DTEND:20200220T151500Z
UID:TALK134308@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:Density-functional theory (DFT) is routinely used to simulate 
 a wide variety of materials and properties\, however\, standard implementa
 tions of DFT are cubic scaling with the number of atoms\, limiting calcula
 tions to a few hundred atoms. However\, in recent years various linear sca
 ling (LS) approaches have been developed\, enabling simulations on tens of
  thousands of atoms. One key factor influencing the accuracy and cost of D
 FT is the basis set\, where minimal\, localized basis sets compete with ex
 tended\, systematic basis sets. On the other hand\, wavelets offer both lo
 cality and systematicity and are thus ideal for representing an adaptive l
 ocal orbital basis which may be exploited for LS-DFT. One may also make fu
 rther physically-motivated approximations\, e.g. dividing a system into fr
 agments or exploiting underlying repetition of local chemical environments
 \, where each approximation may be controlled and quantified. This ability
  to treat large systems with controlled precision offers the possibility o
 f new types of materials simulations. In this talk I will demonstrate the 
 advantages of such an approach for large scale DFT calculations\, as imple
 mented in BigDFT. I will focus on the example of materials for organic LED
 s\, showing how this approach may be used to account for environmental and
  statistical effects on excited state calculations of disordered supramole
 cular materials.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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