Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session D59: First-Principles Simulations of Excited-State Phenomena: Electron-Phonon Interactions I
3:00 PM–5:48 PM,
Monday, March 6, 2023
Room: Room 301
Sponsoring
Unit:
DCOMP
Chair: Sohrab Ismail-Beigi, Yale University
Abstract: D59.00008 : First-Principles Calculations of Polarons in Rutile and Anatase TiO2*
4:48 PM–5:00 PM
Presenter:
Zhenbang Dai
(The Oden Institute for Computational Engineering & Sciences)
Authors:
Zhenbang Dai
(The Oden Institute for Computational Engineering & Sciences)
Chao Lian
(University of Texas at Austin)
Jon Lafuente-Bartolome
(University of Texas at Austin)
Feliciano Giustino
(University of Texas)
*This research is supported by the National Science Foundation, Office of Advanced Cyberinfrastructure under Grant No. 2103991 (ab initio calculations), and by the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0020129 (code development). Computational resources were provided by the Texas Advanced Computing Center (TACC) at The University of Texas at Austin, and the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
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