Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional - Thapa, Bishal; Jing, Xin; Pask, John E.; Suryanarayana, Phanish; Mazin, Igor I. (The Journal of chemical physics, 2023)
Keywords: 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