Title:	Storage Resources for Material and Reactivity Predictions under Extreme Conditions
DNr:	NAISS 2025/23-696
Project Type:	NAISS Small Storage
Principal Investigator:	Martin Rahm <martin.rahm@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2026-01-01 – 2027-01-01
Classification:	10407
Homepage:	http://www.rahmlab.com
Keywords:

Abstract

This request for a 5 000 GiB workspace on NSC is a continuation of NAISS 2024/23-734 (small storage, 5000 GiB) and is needed to support our medium compute application on NSC, NAISS 2025/5-716. Overall, the storage project will support ongoing research in quantum chemistry. We are mainly focused on two topics: (i) predicting pathways leading to astrochemically relevant materials and (ii) predicting novel properties of materials under high-pressure. The properties we are exploring include, but are not limited to, new polarity inverted bonds and a new transition metal chemistry in alkali and alkali earth elements. To this end, we are screening large numbers of structures and reaction pathways using structure search algorithms coupled to quantum chemical methods that generate large numbers of datafiles. In addition to enabling medium-term storage for active research, the storage space is required to periodically contain large numbers of temporary files, generated e.g., via phonon calculations and structure search optimization. We are currently at 86% of maximum storage capacity and would hit the storage soft limits frequently with a lower limit. We only expect a slight increase in storage needs in the year to come, not due to increases in permanent storage requirements, but due to a new user. We therefore request to keep our current allocation at 5TB, while decreasing the file limit from 2.0 million to 1.5 million files. While we do not expect to hit 5 TB often, we do kindly ask this request is granted in full, as we might otherwise not be able to perform certain key calculations.