2018/03/02 by Andris Gulans, Andris Guļāns, Anton Kozhevnikov +1
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic orbital #Atomic physics #Benchmark (surveying) #Computational physics #Computer science #Density functional theory #Inorganic Fluorides and Related Compounds #Machine Learning in Materials Science #Mathematics #Physics #Quantum mechanics #Resolution (logic) #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1103/physrevb.97.161105
published as Phys. Rev. B 97, 161105 (2018) · 6 pages, 3 figures
arxiv created 2018/03/02 · openalex publication_date 2018/04/06 · arxiv updated 2018/04/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2\phantom\rule0.28em0ex\ensuremathμHa, respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of \ensuremathα iron we demonstrate the capability of LAPW + lo to reach \ensuremathμHa/atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.