Dresden 2026 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 47: New methods: Theory

O 47.3: Vortrag

Dienstag, 10. März 2026, 15:00–15:15, HSZ/0201

Complete basis limit with hybrid functionals using LAPW — •Janis Uzulis and Andris Gulans — University of Latvia, Riga, Latvia

We present a systematic framework for achieving the complete basis limit (CBL) for molecules and solids in hybrid functional calculations with density functional theory using the linearized augmented plane wave (LAPW) method. Standard LAPW calculations with nonlocal exchange employ radial basis functions and core orbitals obtained from a (semi)local functional, leading to inconsistencies that prevent the calculations from converging to CBL. We address this issue and achieve the same level of precision that previously was attainable only with local functionals. By applying this method, we obtain the Hartree-Fock total energy for crystals with a few µHa precision. Aside from high-quality reference data (reaction energies, cohesive energies and equation of state) for computational-chemistry and band-structure codes, our work provides an insight into the range of applicability of the standard approach to hybrids in LAPW.

Keywords: Hartree-Fock; Linearized augmented plane wave; Complete basis limit; Density functional theory