SNIC
SUPR
SNIC SUPR
Computational materials - advanced course 7,5 HP (September/October 2018)
Dnr:

SNIC 2018/3-399

Type:

SNAC Medium

Principal Investigator:

Corina Etz

Affiliation:

LuleƄ tekniska universitet

Start Date:

2018-09-03

End Date:

2019-01-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

The resources I am applying in this proposal are meant to be used by the students and teachers of a new advanced level course that shall be taught at LuleƄ Technical University, starting in September 2018. The course is entitled Computational Methods for Nanomaterials (7.5HP). During the course, the students are going to work on different projects aimed at investigating the physical properties of selected systems. This shall be done by running simulations on supercomputers. They shall make use of different approaches based on density functional theory, Monte Carlo, atomistic spin-dynamics and molecular dynamics. I think it is a good thing for students to be acquainted with working on supercomputers during a course. The codes that shall be used during the course are the following: SPRKKR, UppASD, Lammps, QuantumEspresso. SPRKKR is a well-established code in the electronic structure community, which I have successfully used for many years on SNIC/SUPR resources. I am also familiar with the UppASD, which is a Monte Carlo and atomistic spin dynamics package, developed at Uppsala University. Lammps and QuantumEspresso are also well established codes already included in the software available on Abisko.