It is the official webpage of the Quantum Simulations of Materials group at the Department of Physics of the Isfahan University of Technology. We use various approaches in the framework of Density Functional Theory (DFT) to investigate structural, electronic, magnetic, optical, topological, transport, and thermodynamics properties of bulk materials, thin films, 2D materials, and atomic nano-clusters. We also combine accurate DFT calculations with artificial intelligence as well as parametric model Hamiltonians and Monte-Carlo technique for simulation of materials properties.
Our current target systems are doped semiconductors, novel magnetic materials, silicon nano-clusters, and MAX phases. Please see the research page for more details.