The Jayanthi research group specializes in multiscale materials modeling to uncover structure–property relationships in quantum materials and low-dimensional systems. By integrating first-principles calculations, semi-empirical approaches, and machine-learned potentials, the group investigates how size, shape, and dimensionality influence the electronic and magnetic properties of clusters, nanowires and nanotubes.

The group also explores surface phenomena – including dynamics, melting, and catalysis- and advances real-space electronic structure methods based on linear combination of atomic orbitals (LCAO).  Their self-consistent, environment dependent LCAO Hamiltonian, combined with a linear scaling algorithm [O(N)], enables large-scale simulation of complex systems. This approach has been successively applied to study reversible electromechanical responses in single-wall carbon nanotubes, and giant paramagnetic responses in metallic carbon nanotori.

 In collaboration with experimental partners, the group provides theoretical insights and modeling support for the development of advanced electrocatalytic and battery materials for clean energy technologies.