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 G28: Computational Design, Understanding and Discovery of Novel Materials II
11:30 AM–2:18 PM,
Tuesday, March 7, 2023
Room: Room 220
Sponsoring
Unit:
DMP
Chair: Rodrigo Freitas, MIT; Mauro Del Ben, LBNL
Abstract: G28.00002 : Predictive tight-binding model for materials design and understanding
12:06 PM–12:18 PM
Presenter:
Kevin F Garrity
(National Institute of Standards and Tech)
Authors:
Kevin F Garrity
(National Institute of Standards and Tech)
Kamal Choudhary
(National Institute of Standards and Tech)
model calculations with built-in physics and chemistry, including quantum mechanics. However, in practice the method is often limited by
the availability of relevant and predictive interaction parameter datasets. In this work, we discuss progress in fitting and testing of
the ThreeBodyTB.jl datasets, which employ both two-atom and three-atom interactions to predict the tight-binding Hamiltonian from a set of
atomic positions. We use an active-learning feedback mechanism to systematically generate new density functional theory calculations to
test and improve our fitting. In addition to our previous work on 64 elemental systems and their 2016 binary combinations, we discuss
recent progress in fitting datasets appropriate for systems with three or more different atomic species, which significantly broadens the model
applicability. As initial applications, we study the accuracy of the model for predicting phonons and defect energies.
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