Computational condensed-matter chemistry: Ion solvation and metal oxide surfaces

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Computational condensed-matter chemistry: Ion solvation and metal oxide surfaces

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Dnr:

SNIC 2018/1-33

Type:

SNAC Large Compute

Principal Investigator:

Kersti Hermansson

Affiliation:

Uppsala universitet

Start Date:

2018-07-01

End Date:

2019-07-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

10404: Inorganic Chemistry

Webpage:

http://www.teoroo.kemi.uu.se/

Allocation

Tetralith at NSC: 1404 x 1000 core-h/month
Beskow at PDC: 750 x 1000 core-h/month
Rackham at UPPMAX: 220 x 1000 core-h/month
Kebnekaise at HPC2N: 200 x 1000 core-h/month
Crex 1 at UPPMAX: 128 GiB
Tegner at PDC: 12 x 1000 core-h/month
Snowy at UPPMAX: 1 x 1000 core-h/month

Abstract

This proposal deals with two specific projects that we are currently involved in or getting involved in: (A) Simulations of solvents and ionic solutions in bulk and at interfaces (B) Functional metal oxide surfaces and nano-particles.