I work in the area of Computational Condensed Matter and Computational Atomic Physics. We develop and use computational methods to probe exciting physics of atomic and many-atomic complex systems.
* Density functional theory based first principles techniques;
* Effective Hamiltonian based atomistic models;
* Molecular dynamics and Monte Carlo simulation methods;
* Genetic algorithm based optimization techniques;
* Relativistic coupled-cluster based methods; etc.
Complex Anti(ferroic) Oxides Bulk and Nanostructures: electronic and band structural properties; static and dynamical properties; dielectric, pyroelectric, piezoelectric and flexoelectric properties; caloric properties, magnetization and magnetic properties; phonons, magnons and electromagnons; etc.
Atoms and Ions: Excitation energies and ionization potentials; hyperfine splitting and constants; electric and magnetic transition amplitudes and moments; atomic parity violations; atomic dipole polarizability, anapole moment; etc.
VASP: Vienna Ab initio Simulation Package for atomic scale materials modelling from first-principles;
WIEN2k: a program package to perform electronic structure calculations of solids using density functional theory;
QUANTUMESPRESSO: a computer code for electronic structure calculations and materials modeling at the nanoscale;
ABINIT: a program package to find total energy and electronic structure of molecules and solids with density functional theory using pseudopotentials and a planewave basis;
FERAM: a molecular dynamics simulator for bulk and thin-film ferroelectrics and relaxors;
ISOTROPY: a collection of softwares which applies group theoretical methods to analyze phase transitions in crystalline solids;
GRASP92: a package based on multi-configuration Dirac-Fock method for large-scale relativistic atomic structure calculations;
In-house molecular dynamics and Monte Carlo simulation codes;
In-house relativistic coupled-cluster theory based codes; etc.