Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session R27: Thermal and Ballistic Transport in Semiconductors
8:00 AM–10:36 AM,
Thursday, March 5, 2020
Room: 404
Sponsoring
Unit:
FIAP
Chair: Benjamin Fregoso, Kent State Univ - Kent
Abstract: R27.00012 : Novel computational approach for electron-transport from first-principles*
Presenter:
Alex Ganose
(Lawrence Berkeley National Laboratory)
Authors:
Alex Ganose
(Lawrence Berkeley National Laboratory)
Junsoo Park
(Lawrence Berkeley National Laboratory)
Anubhav Jain
(Lawrence Berkeley National Laboratory)
We have developed a new framework for calculating the electronic transport properties of solid-state materials from first-principles. With performance close to that of EPW at a fraction of the computational cost, the technique is both accurate and amenable to high-throughput calculations. We demonstrate the speed and performance of the package by screening the Materials Project database for novel thermoelectric materials.
*We acknowledge support from the US Department of Energy, Office of Basic Energy Sciences, Early Career Research Program (ECRP). Computing resources were provided by the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under contract no. DE-AC02-05CH11231.
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