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Quantum Theory and Simulation Group (MackSim) investigates the properties of nanoscale materials, mainly (2D) two-dimensional materials. A wide variety of properties are explored in this research group, including electronic, structural, mechanical, magnetic, optical and electrochemical properties.

The MackSim conducts research through atomistic modelling and computational simulations. We mainly use first-principles methods (ab initio) based on density functional theory to determine the properties of interest of the nanomaterial. As first-priciples methods do not use empirical parameters, it is possible to employ these computer simulations to predict material properties. The predictive capacity and variable control of first-principles simulations are strong characteristics that make these simulations necessary to complement experimental data. For these simulations, high-performance computing facilities are used.

Novel nanomaterials are at the forefront of emerging technologies such as energy storage in advanced Li-ion batteries, green hydrogen generation through electrolysis of water, piezoeletric materials for mechanical nanosensors, and magnetic materials for spintronic devices. At MackSim, we develop new nanomaterials with the potential for deep tech innovations. We study properties that are guides for technological development. For example, we investigated adsorption and diffusion of Li⁺ ions on electrodes, specific capacities, electrical conductivity for Li-ion batteries and determined the stability of these new materials discovered. We work in the discovery of exciting materials for industry and other productive sectors. We do basic research, however, oriented towards applications in the near future.