Projekte pro Jahr
Abstract
Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. In this Expert Recommendation, we discuss recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z = 1 to 96 and characterizing 10 prototypical cubic compounds for each element: four unaries and six oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Finally, we discuss the extent to which the current results for total energies can be reused for different goals.
Originalsprache | Englisch |
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Seiten (von - bis) | 45–58 |
Seitenumfang | 14 |
Fachzeitschrift | Nature Reviews Physics |
Jahrgang | 6 |
Frühes Online-Datum | 14 Nov. 2023 |
DOIs | |
Publikationsstatus | Veröffentlicht - Jan. 2024 |
ÖFOS 2012
- 103015 Kondensierte Materie
- 103043 Computational Physics
Projekte
- 2 Abgeschlossen
-
BIG-MAP: Battery Interface Genome - Materials Acceleration Platform
von Lilienfeld-Toal, O. A.
1/09/20 → 31/08/23
Projekt: Forschungsförderung
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Hochdurchsatz Methoden für Tribologie an Grenzflächen
Wolloch, M.
1/02/20 → 31/01/23
Projekt: Forschungsförderung