Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

• Published in: The Journal of chemical physics Vol. 158; no. 21
• Main Authors: Thapa, Bishal, Jing, Xin, Pask, John E., Suryanarayana, Phanish, Mazin, Igor I.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 07.06.2023; American Institute of Physics (AIP)
• Subjects: Bosons; Crystal structure; Density functional theory; Diamond; Electron density; Error analysis; Exchange correlation functionals; Ground state; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Kinetic energy; Linear response; Local density approximations; Phonons; Quantum chemistry; Self consistent field methods

We investigate the source of error in the Thomas–Fermi–von Weizsäcker (TFW) density functional relative to Kohn–Sham density functional theory (DFT). In particular, through numerical studies on a range of materials, for a variety of crystal structures subject to strain and atomic displacements, we f...