Electronic and atomic scale modeling in the CMMT division at Chalmers

NAISS 2024/6-165


NAISS Medium Storage

Principal Investigator:

Julia Wiktor


Chalmers tekniska högskola

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10403: Materials Chemistry



This project supports computational research activities at the Condensed Matter and Materials Theory (CMMT) division at the Department of Physics at Chalmers University of Technology. This comprises specifically the groups of Prof. Göran Wahnström, Assoc. Prof. Julia Wiktor and Prof. Paul Erhart, each of which is the PI for continuing SNIC Medium Compute projects (see section below). We have a portfolio of projects in the realm of electronic and atomic scale modeling that commonly involve a combination of density functional theory (DFT) calculations and related techniques (GW, Bethe-Salpeter equation, time-dependent DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations as well as techniques such as alloy cluster expansions and force constant expansions. Currently, we are running projects concerning oxide proton conductors (primarily DFT), hard metals (DFT, cluster expansions, MD), photoabsorbers (DFT, MD), nanoparticles (DFT, MD, cluster expansions, TD-DFT). Many of our simulations and calculations produce a substantial amount of data, most notably in the form of wave functions, charge densities, electrostatic potentials as well as MD and MC trajectories. A typical DFT run, e.g., can generate 5 to 10 GB, while storing the trajectory of a typical MD run can require over 100 GB. Analysis and processing of these data can stretch over several months and in some cases even one or two years. With 15 to 20 users in the group and multiple runs per user, these storage requirements readily exceed the space available on e.g., C3SE, NSC, or PDC. Since many of our projects involve multiple researchers, which requires efficient data sharing, local storage options are also limited. We have already used SweStore for several years to manage the storage needs of our group and it has been crucial for handling several of our projects. We hereby apply for an extension of our allocation. Following the advice obtained during the review of the last application, this time we apply for a Medium Storage project as our current use already exceeds the limit of a Small Storage project.