Speaker
Description
FHI-aims (Fritz Haber Institute ab initio materials simulations) is an all-electron, electronic-structure code used for computational molecular and materials research by a global community of developers and users in academia, and in industry [1]. Numeric atom-centered functions are used as basis sets, offering numerical precision on par with the best available benchmark codes in density-functional [2, 3] and many-body [4] theory, at a computational cost that is comparable with plane-wave pseudopotential methods. The code is routinely applicable to thousands of atoms using semi local and hybrid functionals and shows excellent scalability on current high-performance platforms. Further strengths include advanced electronic-structure developments for molecules and solids and seamless integrability into complex, externally managed simulation environments, including as a parallel library through python or using internet sockets. Here, we describe recent developments in FHI-aims and in open-source high-performance libraries on which the code relies.
References
[1] V. Blum, M. Rossi, S. Kokott, and M. Scheffler, The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale, Modelling and Simulation in Materials Science and Engineering 30 (2022). http://arxiv.org/abs/2208.12335
[2] K. Lejaeghere, et al. and S. Cottenier, Reproducibility in density functional theory calculations of solid, Science 351, aad3000 (2016). https://doi.org/10.1126/science.aad3000
[3] S. R. Jensen, S. Saha, J. A. Flores-Livas, W. Huhn, V. Blum, S. Goedecker and L. Frediani. J., The Elephant in the Room of Density Functional Theory Calculations, Phys. Chem. Lett. 8, 1449 (2017). https://doi.org/10.1021/acs.jpclett.7b00255
[4] M. J. van Setten, et al. and P. Rinke, GW100: Benchmarking G0W0 for Molecular Systems, J. Chem. Theory Comput. 11, 5665 (2015). https://doi.org/10.1021/acs.jctc.5b00453
Addresses
(a) Present address: Duke University, North Carolina, USA
(b) Also at: MPI for the Structure and Dynamics of Matter, Hamburg, Germany
| Abstract Number (department-wise) | SG 03 |
|---|---|
| Department | Scheffler Group |
