SUPR
Extra storage for computing project proposal NAISS NAISS 2025/5-169
Dnr:

NAISS 2025/23-176

Type:

NAISS Small Storage

Principal Investigator:

Tore Brinck

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2025-05-01

End Date:

2026-05-01

Primary Classification:

10407: Theoretical Chemistry

Allocation

Abstract

As part of the computing project SNIC 2025/5-169 we are extending and applying the Molecular Surface Property Approach (MSPA) to periodic systems and large nanoparticles. The MSPA approach takes as input charge density files of individual bands and wavefunction files fobtainde rom periodic DFT calculations using VASP and GPAW. As the systems grow these files becomes very large. We are therefore applying for additional storage up to 7000 GiB to account for future needs. The Molecular Surface Property Approach (MSPA) is used to analyze and predict chemical interactions of molecules, nanoparticles as well as extended surfaces, and has e.g. applications in electrochemistry and heterogeneous catalysis. The MSPA approach is discussed in more detail in the application of the computing project. We also use other tools for analyzing VASP calculations, e.g. for calculating crystal orbital Hamilton population (COHP) analysis, projected density of states (PDOS), and Bader charges. These tools also require temporary storage similar files as MSPA. In addition to need of storage space for MASP and electronic structure calculations (VASP), we also perform ab initio MD simulations using VASP which require the storage of large trajectory file, and we work with structure prediction using VASP in combination with structure prediction software that also can generate much data.