Computer experiment in condensed matter physics

Dnr:

SNIC 2016/34-13

Type:

SNAC Large

Principal Investigator:

Anatoly Belonoshko

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2017-01-01

End Date:

2018-01-01

Primary Classification:

10304: Den kondenserade materiens fysik

Secondary Classification:

10505: Geofysik

Webpage:

http://www.geotimes.org/apr08/article.html?id=nn_square.html

Allocation

Abstract

The title of the project is very broad. It is difficult, however, to choose a more particular title because the subject of our studies - study of matter under extreme conditions - is truly multidisciplinary. In 2017, the major themes of our classical and ab initio molecular dynamics simulations will be a) melting under extreme conditions of pressure and temperature; b) computation of sound velocities in shock compressed transition metals; c) solid-solid phase transitions d) fitting of temperature dependent potentials e) thermodynamics, phase and chemical equilibrium in the C-O-H system under extreme conditions f) distribution of elements in two component alloys in solid-liquid equilibrium In all these topics the most time consuming part is ab initio molecular dynamics. All the topics, even when seem unrelated, are critical for the study of mineral physics of the Earth core, the topic funded by the VR. The group of users consist of four 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 (800 000 hours/month) is at the lower side what we actually need. We applied for this amount taking into account the needs of the Swedish HPC community.