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.
  • Physics and Chemistry of atomic clusters: Electronic, Chemical, and Optical properties of metallic, bi-metallic, and non-metallic clusters.
  • Theory of gas adsorption on nano-materials.
  • Static and dynamic properties of degenerate properties of Bose and Fermi gases..
  • Theory of confined atomic and molecules.
  • Quantum Optics and Photon-Atom Interaction.
  • Modeling of crystallization proces.
  • Application of equilibrium and non-equilibrium statistical mechanics to various biological and physical systems (neural network modeling, intracellular transport, charge transport).
  • Strong field QED.
  • Transport in disordered system.
  • Neural Network Modeling.
  • Quantum Degenerate Gases.
  • Activation of CO2 on metal cluster supported on 2D surface.
  • Water splitting on pristine and doped (101) surface of anatase phase of TiO2.

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
  • Organic-inorganic hybrid perovskites
  • Transition metal oxides and alloys
  • (in collaboration with experimental groups of RRCAT, Indore and BARC, Mumbai)
  • Oxide surfaces
  • Atomic and molecular clusters
  • Disordered organic system and Bose-Einstein Condensation in disordered systems

Few representative studies

    1 (a) Adsorption and Activation of Carbon dioxide molecule on small Zirconium clusters
    1 (b) Adsorption and Activation of Carbon dioxide molecule on Small Sized Bimetallic Cu-Zr clusters
    (2) Adsorption and Activation of CO2 molecule by Metcars
    (3) Studies on 2D Dipolar spin-polarized Fermi gas
    (4) Surface Termination and Thickness Dependent Magnetic Coupling of Cr Adlayers on Ni2MnGa(001) Surfaces
    (5) Probing the Martensite transition and thermoelectric properties of CoxTaZ Heusler alloys (Z = Si, Ge, Sn with x = 1, 2)
    (6) Massless Dirac fermions in stable two-dimensional carbon-arsenic monolayer
    (7) Isoelectronically substituted group-III based monolayers
    (8) Core-Level Binding Energy Reveals Hydrogen Bonding Configurations of Water Adsorbed on TiO2(110) Surface
    (9) Strong Field Quantum electrodynamics: Prediction of a Novel Dynamical StageField induced Phase transition of vacuum state
    (10) Charge Transport in semicrystalline polymer films: Negative field dependence of mobility can occur even without positional disorder
    (11) Molecular-scale understanding of the mechanism of solution-mediated nucleation and growth of crystalline materials

Last updated: September 2021
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