The main activity of this laboratory is a theoretical investigation of materials. L-TIM can independently carry out research, but works best as part of or as a complement to experimental research. The range of theoretical research moves from the theoretical prediction of new materials and new (meta) stable modification of existing compounds with no initial information, followed by experimental synthesis of calculated models, to theoretical modeling of properties of new materials and their structure, where the initial parameters come from experimental research. Special interest of L-TIM is behavior of materials under extreme conditions (primarily pressure and temperature), due to limitations of experimental methods. A large part of the research of Laboratory for the theoretical investigation of materials is dedicated to the properties of the materials. Once the compounds are synthesized experimentally and/or theoretically calculated, and structure characterized and optimized, we proceed to study their electrical, magnetic, elastic, optical, structural and other characteristics, which are calculated using the latest ab initio methods.

The laboratory has modern equipment that includes a computer center with (HPC) supercomputer (HPC – 1 Blade Center with 28 quad core Intel processors (112 single processors) and HPC – 2, IBM Center with 30 duel core processors (60 single processors) in total 172 single processors) that uses Linux operating system, and also has the most recent software for theoretical research of materials. For example, ab initio calculations are performed using LCAO programs (CRYSTAL14) and PW programs (QUANTUM ESPRESSO), while MD simulations are performed using DL_POLY and LAMMPS programs. In addition to this software, L-TIM also has a large number of specialized programs used in computational materials science, such as programs from structure prediction, crystallographic analysis, visualization, etc., and one of the goals of the laboratory is the improvement of existing and finding new softwares for theoretical investigation of materials in extreme conditions.

Head of the laboratory
Dr. rer. nat. Dejan Zagorac