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BEGIN:VEVENT
DTSTAMP:20260411T015437Z
DTSTART;VALUE=DATE-TIME:20230329T150000
DTEND;VALUE=DATE-TIME:20230329T160000
SUMMARY:Phonons in Complex Materials
TZID:Europe/London
UID:20230329-8a1785d8870451a501870468af860108@warwick.ac.uk
CREATED:20230321T134302Z
DESCRIPTION:Phonons in Complex Materials Dr. Bartomeu Monserrat\, Departm
 ent of Materials Science\, University of Cambridge Abstract: Phonons in 
 complex materials Phonons and their interactions play a key role in many
  physical properties of materials\, from the heat capacity to electronic
  and thermal transport. The first principles calculation of phonons is w
 ell established for weakly correlated crystalline materials using densit
 y functional theory. However\, the calculation of phonons and related pr
 operties presents a considerable challenge in more complex materials\, f
 or example in strongly correlated materials or in non-periodic materials
 . In this talk\, I will introduce a methodological development to effici
 ently calculate phonons in complex materials using finite differences. W
 e combine the minimum nondiagonal supercell commensurate with a given ph
 onon wave vector\, together with the nonuniform sampling of the Brilloui
 n zone\, to dramatically reduce the computational cost of phonon calcula
 tions. As a result\, we can efficiently evaluate phonons in complex mate
 rials. I will discuss a number of examples\, including phonons in strong
 ly correlated materials and in incommensurate non-periodic crystals.
LOCATION:MB0.08
CATEGORIES:Research,Home Page Event,Computational and Theoretical Chemist
 ry,Researcher Development
LAST-MODIFIED:20230321T134302Z
ORGANIZER;CN=Elise Bennett:
END:VEVENT
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