Title:	Material and Reactivity Predictions under Extreme Conditions
DNr:	NAISS 2024/5-691
Project Type:	NAISS Medium Compute
Principal Investigator:	Martin Rahm <martin.rahm@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2025-01-01 – 2026-01-01
Classification:	10407 10403
Homepage:	http://www.rahmlab.com
Keywords:

Abstract

This resource request is aimed at supporting our ongoing efforts in materials discovery and chemistry under extreme conditions. Currently this research is enabled by a medium allocation (NAISS 2023/5-440 100,000 core-h/month), a level we wish to continue at. 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 metal-organic superconductors. To this end, we are screening large numbers of structures and reaction pathways using structure search algorithms coupled to quantum chemical methods. Computationally demanding quantum chemical methods are required to obtain accurate predictions of structure, stability, reaction kinetics and thermodynamics. We will additionally be using these resources to perform initial tests and lay the groundwork for calculations within the Chalmers Initiative for Molecular Spectral Design Initiative, which relies on similar methodology and that commenced in late 2024.