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Temperature-transferable Tight-binding Model Using a Hybrid-orbital Basis by Schwade, Martin; Schilcher, Maximilian J.; Baecker, Christian Reverón; Grumet, Manuel; Egger, David A. is a scholarly article available to read on EtoBox.

What is Temperature-transferable Tight-binding Model Using a Hybrid-orbital Basis about?

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many explicit first-principles calculations, tight-binding and machine-learning models for the electronic structure emerged as promising alternatives, but transferability of such methods to elevated temperatures in a data-efficient way remains a great challenge. In this work, we suggest a tight-binding model for efficient and accurate calculations of temperature-dependent properties of semiconductors. Our approach utilizes physics-informed modeling of the electronic structure in form of hybrid-orbital basis functions and numerically integrating atomic orbitals for the distance dependence of matrix elements. We show that these design choices lead to a tight-binding model with a minimal amount of parameters which are straightforwardly optimized using density functional theory or alternative electronic-structure methods. Temperature-transferability of our model is tested by applying it to existing molecular-dynamics trajectories without explicitly fitti

Author

Schwade, Martin; Schilcher, Maximilian J.; Baecker, Christian Reverón; Grumet, Manuel; Egger, David A.

Published

2023

Language

EN