Title:	Computer experiment in condensed matter physics
DNr:	SNIC 2015/16-16
Project Type:	SNIC Large Compute
Principal Investigator:	Anatoly Belonoshko <anatoly@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2016-01-01 – 2017-01-01
Classification:	10304 10505
Homepage:	http://www.geotimes.org/apr08/article.html?id=nn_square.html
Keywords:

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 2016, the major themes of our computations will be a) melting under extreme conditions of pressure and temperature; b) computation of sound velocities in shock compressed transition metals; c) molecular dynamics simulation of polycrystalline materials; d) fitting of temperature dependent potentials and neural networks approach; e) thermodynamics, phase and chemical equilibrium in the C-O-H system under extreme conditions. In all these topics the most time consuming part is molecular dynamics simulations, especially the 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 (700 000 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.