Development of AIMP's for ionic solids.
Title: Development of AIMP's for ionic solids.
SNIC Project: SNIC 2021/5-606
Project Type: SNIC Medium Compute
Principal Investigator: Per-olof Widmark <Per-Olof.Widmark@teokem.lu.se>
Affiliation: Lunds universitet
Duration: 2022-01-01 – 2022-05-01
Classification: 10407 10403 10304
Keywords:

Abstract

AIMPs are a recently developed tool, designed to allow very accurate electronic-structure calculations to be made for ionic solids. Such calculations has the promise to push the boundaries of solid-state modelling beyond the currently widely used DFT, which while accurate in many cases is limited when it comes to the study of, for instance, surface reactions and excited states. In this project, a set of benchmark calculations will be run to assess the performance of current generation AIMPs. These will target both surface reactions and bulk properties. Finishing this project will have a wide impact in the quantum chemistry community. Inputs for the majority of the calculations are already prepared. Based on previous experience, the Tetralith cluster has shown excellent performance for performing the targeted calculations. This work is related to LU@eSSENCE grant 7:3.