Materials Design

The MAVENs utilizes a potent fusion of Monte Carlo and Density Functional Theory (DFT) techniques to advance the field of materials design. By employing this synergistic methodology, we are able to conduct an in-depth analysis of the fundamental properties of matter, including the atomic-level electronic structure, energies, and thermodynamics of the materials.

We employ the accuracy of Density Functional Theory (DFT) to forecast the behaviour of materials under various circumstances, whereas Monte Carlo (MC) simulations provide a statistical perspective on the intricate interaction of variables in complex systems. By harnessing this capability, we explore the domain of disorder effects and unveil labyrinthine pathways to materials possessing customized functionalities.

By adopting this comprehensive strategy, we not only enhance our foundational comprehension of materials but also create opportunities for advancements in various technologies. Our objective is to manipulate the electronic and magnetic characteristics of materials by modifying them at the atomic scale. This customization would specifically concentrate on functionalities such as caloric effects, hydrogen evolution reactions, and qubit materials.