In 2025, 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; alloying of Fe with Ni and light elements and creating equation of state in broad
Fe-P-T-X range at high pressure and temperature
b) computing of viscosity of liquid and superionic solids via the calculation of sound wave
attenuation (will be done for classical generic systems to test the method and for Fe
with impurities using ab initio trained ML potentials to provide critically important data for geophysics)
In these topics the most time consuming part is molecular dynamics simulations,
especially the ab initio molecular dynamics, in particular DFT-LSF MD.