What Can ABAUCS Do too? | Using AI to describe the kinetic energy of electrons in semiconductors
Recently, doctoral student Liang Sun and researcher Mohan Chen from the Center for Applied Physics and Technology at Peking University implemented a machine learning-based kinetic energy density functional (multi-channel ML-based Physically-constrained Non-local KEDF, or CPN KEDF) in the domestically developed open-source density functional theory software ABACUS (Atomic-based Ab initio Computation at UStc). This functional employs a multi-channel architecture, extending the previously developed MPN KEDF (ML-based Physical-constrained Non-local KEDF) [1], which was designed for simple metallic systems, to semiconductors. The method achieved promising results in tests on ground-state energy and ground-state charge density, laying the groundwork for the development of machine learning-based kinetic energy density functionals with broader applicability. The article, titled “Multi-channel machine learning-based nonlocal kinetic energy density functional for semiconductors,” has been published in the journal Electronic Structure (DOI: 10.1088/2516-1075/ad8b8c) [2].