Marios Zacharias

Marios Zacharias is a computational materials scientist currently serving as an Assistant Professor at The Cyprus Institute. His research focuses on electronic structure theory, high-performance computing (HPC), and the modeling of anharmonicity, electron-phonon interactions, and vibronic effects in condensed matter systems. He is known for developing the EPW/ZG module in Quantum ESPRESSO and co-creating the Special Displacement Method (SDM) for finite-temperature electronic structure calculations.

Research Interests:

• Electronic structure theory for materials modeling
• High-throughput simulations using HPC
• Machine learning applications in materials science
• Anharmonic effects in solids
• Electron-phonon interactions and vibronic coupling

Scientific Awards:

• Marie Skłodowska-Curie Postdoctoral Fellowship

His recent work explores machine learning approaches for simulating anharmonicity and local disorder in halide and oxide perovskites, with applications in energy and environmental sciences.