ABOUT US

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It is the official webpage of the Quantum Simulations of Materials group at the Department of Physics of Isfahan University of Technology. We use various approaches in the framework of Density Functional Theory (DFT) to investigate structural, electronic, magnetic, optical, transport, and thermodynamics properties of bulk materials, thin films, 2D materials, and atomic nano-clusters. We have recently started to combine DFT with parametric model Hamiltonians and Monte-Carlo technique for multi-scale simulation of materials properties.

Our current target systems are novel magnetic materials, transition metal dichalcogenides, potassium channels, doped strontium sulfide, and silicon nano-clusters. Please see the research page for more details.