SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 14: Development of Computational Methods: Thermodynamics and Local Chemistry, Electronic Structure
MM 14.1: Vortrag
Dienstag, 28. März 2023, 10:15–10:30, SCH A 251
Performance of pseudopotentials in chemically diverse materials — •Andris Gulans1 and Stefan Goedecker2 — 1University of Latvia, Riga, Latvia — 2University of Basel, Switzerland
We present a novel framework for assessing quality of pseudopotentials. It comprises a database of atomization energies and new highly precise norm-conserving pseudopotentials. The database covers more than 700 molecules with 65 elements from six rows of the periodic table. It accounts for chemical diversity by considering every atom in a variety of oxidation states. For each molecule, we provide highly precise scalar-relativistic atomization energies obtained with linearized augmented plane waves obtained using PBE exchange-correlation functionals. The new pseudopotentials reproduce the reference data within the chemical accuracy limit of 1 kcal/mol. They are crucial for assessing other pseudopotentials, as we use them for decomposing the total error in atomization energies into individual atomic contributions. Our calculations reveal that even state-of-the-art pseudopotential families are still not fully compliant with chemical accuracy, and the largest errors arise in molecules with atoms in high oxidation states.