I am a theoretical and computational condensed matter physicist and quantum chemist. I am currently working as a research scientist in the TREX-CoE at the University of Twente, the Netherlands. My research focuses on achieving the Exascale computational performance for obtaining true chemical accuracy.
I have 10 years of total research experience, with six years in scientific code development. I have theoretically formulated new methodologies and implemented them in leading open source codes. I have authored 16 research articles, one book, and peer-reviewed 23 manuscripts.
I combine atomistic modeling, both at the electronic (quantum) and atomic levels, in my research. I am excited and passionate about developing new ways to solve novel problems in materials science and chemistry in silico to accelerate scientific discovery.
In the free time, I do trekking, cycling, painting, sketching, and, gardening.
Ph.D. in Physics, 2014
Indian Institute of Technology Bombay, Mumbai, India
M.Sc. in Physics, 2009
Indian Institute of Technology Bombay, Mumbai, India
Responsibilities include:
I derived the mathematical formulation of the self-interaction corrections to the density functional theory for periodic and molecular systems; also implemented the theory in the open source code suite GPAW.
Performed ab initio molecular dynamics simulations for the degradation of hazardous pollutants PFAS. This work was highlighted by phys.org, Chemistry World and other news portals.
Formulated and implemented a Gaussian laser pulse in GPAW code to do time-dependent density functional calculations to study the dissociation of hazardous molecules using the intense ultrafast laser.
I investigated the ultrafast electron dynamics in 2D materials and quasi-2D heterostructures using TDDFT.
Guided a subgroup to compute quasiparticle optical spectra and exciton energies in 2D heterostructures.
Led another subgroup to computationally discover topologically exotic materials and investigated the pressure-induced topological phase transition.
Independently worked on machine learning for quantum chemical methods.
During this postdoctoral stint, I worked as a code developer for the gnu-licensed TDDFT code – OCTOPUS.
Implemented the non-orthogonal lattice vectors functionality and a utility to port the supercell band structures to the band-unfolding code.
Computed linear optical absorption spectra of solids using meta-GGA functionals.
Research highlighted on the front page of journals
Get in touch with recent technological developments and useful tips