SNIC SUPR
Computer experiment in condensed matter physics
Dnr:

SNIC 2021/3-5

Type:

SNIC Large Compute

Principal Investigator:

Anatoly Belonoshko

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2022-01-01

End Date:

2023-01-01

Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10505: Geophysics

Allocation

Abstract

In 2022, the major themes of our computations will be a) ab initio two-phase MD simulation of Fe bcc melting at extreme PT b) non-equilibrium ab initio MD calculation of heat conductivity of bcc Fe at extreme PT c) impact of impurities on the Fe bcc In all these topics the most time consuming part is molecular dynamics simulations, especially the ab initio molecular dynamics. The topic funded by the VR. The group of users consist of 6 persons, however the number of collaborators that will use SNIC resources will be twice as high at different stages of the project. The requested time (1 000 000 hours/month) is at the lower side of what we actually need.