Research Areas

Computational Studies of Quantum Many Body System

We have developed time-dependent Exact Diagonalization (t-ED) and adaptive time-dependent Density Matrix Renormalization Group (t-DMRG) methods. 1. Using t-ED and t-DMRG, we are studying dipolar hardcore Bosonic and Fermions systems to find onset and existence of various quantum exotic phases and phase transitions, including thermal and many body systems and Anderson localizations, when other interactions/disorder/impurity potential are turned on. 2. t-ED and t-DMRG are used to study various nonlinear and high field coefficients and frequencies appropriately considering terms in the Hamiltonian for quantum systems.


Energy and Electronic Transport Materials

We have generalized Einstein's diffusion-mobility equation for quantum systems. 1. Now including various scattering, temperature, doping and disorder effects into it through computational studies. 2. Calculating the total scattering time using Boltzmann transport equation and estimating the drift-diffusion mobility at the various physical domain. 3. Estimating the charge transport in molecular solids including diffusion and recombination currents, using electronic structure calculations, molecular dynamics, Monte-Carlo simulations (finding appropriate photovoltaic devices or light emitting diodes).

Thermoelectricity and Multiferroic behavior

We have developed strategies to include electron-phonon coupling coefficients and phonon and electron energy bands from first principles methods. 1. Using these, we are investigating the thermoelectricity in different nanomaterials and tuning the thermoelectric power by decoupling mechanism of charge-heat and other quantities. 2. Estimating multiferroic and nonlinear magneto-electric behaviours in simple to complex materials. 3. Designing new multiferroic and nonlinear magneto-electric materials by estimating certain new descriptors.


Our interest in catalysis usually spans around from theoretical design of catalysts to identification of the underlying design principles and strategies. Our theoretical studies are aimed at understanding catalytic reactions and predicting the structure and reactivity of newly designed catalysts. 1. Understanding reactivity of frustrated Lewis pairs for small molecule activation reactions. 2. (Bioinspired) catalyst design for CO2 reduction. 3. Modeling heterogeneous catalysts for water splitting reaction (ORR, OER, HER).

Energy Storage

Addressing the current demands of energy consumption, requires a detailed knowledge of mechanistic aspects of phenomena governing electrochemical cells, electrical capacitors and supercapacitors. 1. Modeling and developing rational design strategies of Electrical Energy Storage systems, using First Principles computations and Ab-Initio molecular dynamics. 2. Studies of structural stability, redox chemistry, ion migration pathways and carrier mobilities, along with host-guest interactions. 3. By estimating several descriptors, we design and estimate effective anode, cathode and electrolytes for Lithium/Sodium/Magnesium ion batteries and Capacitors.


JNCASR Theoretical Sciences Unit

Last updated: 2nd Feb 2014