Computer experiment in condensed matter physics
Title: Computer experiment in condensed matter physics
DNr: NAISS 2023/3-17
Project Type: NAISS Large Compute
Principal Investigator: Anatoly Belonoshko <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2024-01-01 – 2025-01-01
Classification: 10304 10505


In 2024, the major themes of our computations will be a) ab initio DFT molecular dynamics (MD) study of iron (Fe) with account for magnetism via longitudinal spin fluctuations (LSF) and subsequent training of machine learning potential; equation of state of Fe for P--T conditions inside of Earth and exoplanets b) impact of size of the MD simulated system on its thermodynamic properties c) ab initio computation and size convergence of X-ray spectra of materials under extreme conditions In these topics the most time consuming part is molecular dynamics simulations, especially the ab initio molecular dynamics, in particular DFT-LSF MD.