Assessing density functionals using many body theory for hybrid perovskites

  • Menno Bokdam (Contributor)
  • Benjamin Ramberger (Contributor)
  • Kresse, G. (Contributor)

Activity: Talks and presentations › Poster presentation › Science to Science

Description

We have performed finite temperature Molecular Dynamics calculations of MAPbI 3 using very accurate forces based on the Random Phase Approximation (RPA). Next, we assessed the accuracy of commonly used Density Functional Approximations (DFAs) by comparing their total energies in ensembles consisting of RPA- and SCAN-structures.
Period19 Oct 2017
Event title13th ViCoM Workshop
Event typeSeminar/Workshop
LocationStadtschlaining, AustriaShow on map

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