BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//CERN//INDICO//EN
BEGIN:VEVENT
SUMMARY:How and Why We Localise Wavefunctions
DTSTART:20260603T130000Z
DTEND:20260603T140000Z
DTSTAMP:20260604T061300Z
UID:indico-event-18943@indico.psi.ch
CONTACT:matthias.krack@psi.ch
DESCRIPTION:Speakers: Ann Chantal Goutier (PSI/LMS)\n\nElectronic structur
 e calculations of solids yield a number of wavefunctions typically represe
 nted in a large plane-wave basis. Transforming these wavefunctions into a 
 more compact real space basis is crucial for further calculations requirin
 g Fourier interpolations of operators\, wavefunction interpolation\, local
 isation of charges and many more. In this talk\, I will describe different
  variations of wannierisation\, the standard approach used for localisatio
 n of wavefunctions. I will showcase its accuracy for interpolation of band
  structures but also discuss some limitations this method has for wavefunc
 tion interpolation. A different localisation scheme can be derived from th
 e projection of the wavefunctions onto Atomic Orbitals. One can also adapt
  atomic orbitals for various purposes with different unitary transformatio
 ns such as Local Orbitals. In this talk\, I will describe how to efficient
 ly do both the projection and the transformations\, while mentioning the t
 ools our lab has developed for this purpose.\n\nhttps://indico.psi.ch/even
 t/18943/
LOCATION:OVGA/200
URL:https://indico.psi.ch/event/18943/
END:VEVENT
END:VCALENDAR