SUPR
Computer experiment in condensed matter physics
Dnr:

NAISS 2024/3-14

Type:

NAISS Large Compute

Principal Investigator:

Anatoly Belonoshko

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2025-01-01

End Date:

2026-01-01

Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10505: Geophysics (Applications with Earth Observation at 20703)

Allocation

Abstract

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.