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.