Properties from first principles methods:

• • Thermoelectric-energy conversion,

  • Heterogeneous catalysis: surface chemical reactions

  • Homogenous catalysis: organo-metallic reactions

  • Defects,

  • Vibrational properties,

  • Surfaces of oxides and their stabilities and oxide interfaces

  • Dielectric properties

  • Machine Learning

  • Molecular dynamics

Materials of interest:

• • Strongly correlated materials,

  • Thermoelectric materials

  • Complex transition-metal oxides like delafossite and pyrochlores.

  • Solar-cell materials.

  • Bulk, 2D, 1D, 0D materials properties, and coding scientific ideas from theories and models.

First principles approach:

• • Density functional theory for ground state properties

  • Molecular dynamics

Code development:

• • Developed "esta" software package for analyzing, pre-processing, and post-processing data from different software packages such as vasp, quantum-espresso, gaussian, GRRM, xTB, and so on. It can automatically generate input files for vasp, quantum-esspresso, and other codes as well can do some model calculations. Thermodynamics of systems can be studied using the code (calculates all necessary quantities). Further, can calculate the zone centre phonons of materials, etc. It is written in python3, Fotran90, and some part in C. In future, it will be able to perform calculations for predicting electronic and transport properties.

  • I am also keen to take part and learn implementing new methods within the DFT regime, DFT+U and beyond.

  • O(N) methods in electronic structure calculations.

My research interests are no limited to above, I am always curious and ready to take research in technological important class of materials.

Other Interests/hobbies :

Playing Cricket, Football, Swimming, Hills climbing and Karate (only for self defense).

Also, I like to spend time with myself whenever seems possible.