The Cyprus Institute

Marios Zacharias is a computational materials scientist and currently an Assistant Professor at the Cyprus Institute. Prior to this, he held a Marie Skłodowska-Curie postdoctoral fellowship at the FOTON Institute, INSA Rennes from 2023-2025. He earned his Ph.D. in Materials Science from the University of Oxford in 2017 and continued there as a postdoctoral researcher. In 2019, he joined the NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society in Berlin. From 2020 to 2021, he led the simulation group of RUNMS at the Cyprus University of Technology.

 

His research focuses on electronic structure theory and high-performance computing for the accurate and high-throughput modelling of anharmonicity, electron-phonon interactions, and vibronic effects in condensed matter systems. He is the developer of the EPW/ZG module in Quantum ESPRESSO and the creator of the Special Displacement Method (SDM) for finite-temperature electronic structure calculations. Marios has also introduced a method for multiphonon diffuse scattering, enabling the interpretation of thermal and ultrafast phenomena in solids. His current work explores machine learning approaches for efficient simulations of anharmonicity and local disorder in halide and oxide perovskites.