FHI-aims
FHI-aims: Full-Potential, All-Electron Electronic Structure Theory with Numeric Atom-Centered Basis Functions. Fritz Haber Institute ab initio molecular simulations package. FHI-aims is an efficient, accurate all-electron, full-potential electronic structure code package for computational molecular and materials science (non-periodic and periodic systems). The code supports DFT (semilocal and hybrid) and many-body perturbation theory. FHI-aims is particularly efficient for molecular systems and nanostructures, while maintaining high numerical accuracy for all production tasks. Production calculations handle up to several thousand atoms and can efficiently use (ten) thousands of cores. FHI-aims is developed by an active, globally distributed community, including significant developments at FHI, Duke University, TU Munich, USTC Hefei, Aalto University, University of Luxembourg, TU Graz, Cardiff University and many other institutions.
Keywords for this software
References in zbMATH (referenced in 2 articles )
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Sorted by year (- Susi Lehtola; Conrad Steigemann; Micael J.T. Oliveira; Miguel A.L. Marques: Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018) not zbMATH
- Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias: Ab initio molecular simulations with numeric atom-centered orbitals (2009)