Material and Reactivity Predictions under Extreme Conditions

NAISS 2023/5-440


NAISS Medium Compute

Principal Investigator:

Martin Rahm


Chalmers tekniska högskola

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10403: Materials Chemistry



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 (SNIC 2022/5-502 200,000 core-h/month), which we wish to downscale to 100,000 core-h/month. 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. 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 is scheduled to start in 2023.