Electronic structure modelling of ionic transport

NAISS 2023/5-134


NAISS Medium Compute

Principal Investigator:

Valera Veryazov


Lunds universitet

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10403: Materials Chemistry



Understanding of ionic transport is essential for construction of efficient solid state batteries. Most of the theoretical studies of ionic transport use a rigid model for ions, and totally ignore the changes of the electronic structure during such complex process. The project is about the study of the process of ionic transport (surface adsorption, ion/defect movement in solids). Among the chemical systems, it is worth to mention solid state batteries, cement-based materials, Metal-Organic Frameworks, and catalytic properties of oxide surfaces. The research involves a multiscale approach, which requires calculations performed within different software: CP2K (periodic DFT), and Molcas (ab initio electronic structure). In addition to applications, we plan to use Tetralith to code development and improvements in MOLCAS code. In particular, development of new basis set for all elements in periodic table for using in relativistic multiconfigurational calculations, parallelization and efficient usage of I/O in Molcas, developing new benchmark suite for precise calculations of transition metal dimers.