Theory and Simulations Lab (TSL) 

Research Activities

Members of TSL have been carrying out following theoretical and computational studies.

  • Ab initio density functional theory (DFT) and time-dependent DFT (TDDFT) based electronic structure calculations to study various ground state and response properties of several bulk and low-dimensional materials.
  • Modeling of crystallization process
  • Application of equilibrium and non-equilibrium statistical mechanics to various biological and physical systems (neural network modeling, intracellular transport, charge transport).

For most of the studies mentioned above, we employ following ab initio numerical packages which are installed in the computing clusters in our centre: Vienna Ab-initio Simulation Package (VASP), WIEN2k, Quantum ESPRESSO, Amsterdam Density Functional (ADF) package, SIESTA, Gaussian, Materials Studio (CASTEP), CRYSTAL and SPRKKR.

Systems of interests
  • Shape memory alloys
  • Two-dimensional graphene and phosphorene like materials
  • Transition metal oxides and alloys
  • (in collaboration with experimental groups of RRCAT, Indore and BARC, Mumbai)
  • Atomic and molecular clusters
  • Disordered organic system and Bose-Einstein Condensation in disordered systems
  • Dr. Arup Banerjee
  • Dr. Aparna Chakrabarti
  • Dr. M. P. Singh
  • Dr. M. K. Singh
  • Dr. C. Kamal
  • Ms. Rashmi Gangwar
Research Scholars
  • Mr. Tufan Roy (Guide: Dr. Aparna Chakrabarti)
  • Mr. Chitradip Banerjee (Guide: Dr. M. P. Singh)
  • Ms. Dhanshree Pandey (Guide: Dr. Aparna Chakrabarti)
  • Ms. Megha (Guide: Dr. Arup Banerjee)
  • Mr. Rajeev Dutt (Guide: Dr. Aparna Chakrabarti)

Few representative studies

  1. Prediction of novel magnetic shape memory alloy for high temperature application
  2. Systematic reduction of RKKY interaction in Co-doped Ni2MnGa and Pt2MnGa
  3. Probing the possibility of coexistence of martensite transition and half-metallicity in Ni and Co-based full-Heusler alloys: An ab-initio calculation
  4. Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
  5. Aluminene as highly hole‚Äźdoped graphene
  6. Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene


Last updated: February 2018
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