Laboratory of Kinetics in Self-Organizing Systems (LKSOS) at the Institute of Solid State Physics, University of Latvia (ISSP UL) is internationally recognized in the field of computational materials science. The laboratory specializes in multiscale modelling of defects on surfaces and in the bulk of materials, employing density functional theory (DFT) calculations, machine learning interatomic potentials (MLIP), and/or kinetic Monte Carlo methods.

The laboratory has accumulated extensive and internationally acknowledged expertise in DFT calculations. The incorporation of realistic conditions enables effective comparison of modelling results with experimental data, regardless of the computational method applied. Significant emphasis is placed on linking atomistic simulations with continuum models for practical applications.

Current research activities include studies of surface-related reactions that play a crucial role in heterogeneous catalysis and in applications such as solid oxide and proton ceramic electrochemical cells (for example, O₂ and/or H₂O behaviour on crystalline surfaces), as well as in advanced photocatalytic membrane reactors (heterostructures, CO₂ reduction, and conversion into valuable products).

Bulk material studies focus on radiation-induced defects, optical properties of materials, proton ceramic electrochemical cells, and batteries. Experimental data (Raman, EPR, NMR, etc.) are interpreted using DFT-based methods, while ionic migration is analysed using MLIP models and the nudged elastic band (NEB) method.

LKSOS publishes up to 50 scientific papers annually in leading physics and chemistry journals and actively participates in international projects funded by the European Commission, such as M-ERA.Net, as well as in EUROfusion projects, contributing detailed defect descriptions based on DFT calculations.