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 D50: Electron-phonon coupling effects on optical spectra: theory and applications
3:00 PM–6:00 PM,
Monday, March 6, 2023
Room: Room 320
Sponsoring
Unit:
DCOMP
Chair: Yuan Ping, University of California, Santa Cruz
Abstract: D50.00005 : High-throughput computations of phonon-limited electronic transport
5:24 PM–6:00 PM
Presenter:
Geoffroy Hautier
(Dartmouth College)
Author:
Geoffroy Hautier
(Dartmouth College)
I will report on our efforts in bringing phonon-limited electronic transport to a high-throughput level where the transport of hundreds to thousands of materials can be computed automatically. I will present our approach offering a Wannier-free implementation of electron-phonon transport and present how automation offers possibilities to more effectively test the different possible relaxation-time approximations versus the fully iterative solution of the Boltzmann transport equations. Finally, I will show how these techniques can be used in the field of transparent conducting oxides to discover new material and compare the performance of our model to simpler models such as AMSET on selected examples.
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