The Computational Materials Science Group conducts research on materials, both bulk and nanostructured, on atomistic level using density functional theory. Mission of the lab is computational materials design of new compounds with predetermined physical and chemical properties for energy and other applications. We also cooperate with experimentalists to assist them to understand and explain some particular experiments using computer modeling.
Our principal focus areas:
- Modeling of electronic, thermodynamic, lattice dynamic and transport properties of materials
- Large-scale atomistic simulations of non-equilibrium charge dynamics in materials for solar energy harvesting
- Modeling of diffusion and thermal conductivity in solids
- Theoretical support of experiments addressing optical properties, photo- and thermal- induced charge separation, phase transition in materials and related phenomena.
MSE of RK funded project for 2020-2022:
- Development of unsupervised methods and algorithms for speech recognition based on unaligned audio and text data
MSE of RK funded project for 2018-2020:
ORAU funded project for 2016-2018:
NU- Berkeley program for 2017-2018: