Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session A59: First-Principles Simulations of Excited-State Phenomena: GW Method and Beyond I
8:00 AM–11:00 AM,
Monday, March 6, 2023
Room: Room 301
Sponsoring
Unit:
DCOMP
Chair: Xiao Zhang, University of Michigan; Eva Zurek, State Univ of NY - Buffalo
Abstract: A59.00013 : Accurate defect levels in semiconductors and insulators from Koopmans spectral functionals*
10:48 AM–11:00 AM
Presenter:
Riccardo De Gennaro
(THEOS, EPFL; NCCR MARVEL)
Authors:
Riccardo De Gennaro
(THEOS, EPFL; NCCR MARVEL)
Nicola Colonna
(LNS, Paul Scherrer Institut; NCCR MARVEL)
Nicola Marzari
(THEOS, EPFL; LMS, Paul Scherrer Institut; NCCR MARVEL)
[1] I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni, Phys. Rev. B 82, 115121 (2010)
[2] N. L. Nguyen, N. Colonna, A. Ferretti, and N. Marzari, Phys. Rev. X 8, 021051 (2018)
[3] R. De Gennaro, N. Colonna, E. Linscott, and N. Marzari, Phys. Rev. B 106, 035106 (2022)
[4] N. Colonna, R. De Gennaro, E. Linscott, and N. Marzari, J. Chem. Theory Comput. 18, 5435 (2022)
*This work was supported by the Swiss National Science Foundation (SNSF) through Grant no. 200021-179138 and its National Centre of Competence in Research (NCCR) MARVEL.
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