Research

Overview

I study how electrons, phonons, and light interact in real materials — and what those interactions can be tuned to do. My work combines density-functional and many-body perturbation theory with large-scale electron–phonon calculations (through the EPW code) to predict superconducting transition temperatures, transport coefficients, and optical responses from first principles, and I increasingly use machine learning to accelerate the search for promising materials.

Current projects

Superconductivity

I study conventional phonon-mediated superconductors on two fronts. In high-pressure hydrides such as H₃S and D₃S, the Migdal approximation — the textbook decoupling of electron and phonon propagators — is no longer safe: electrons and phonons share comparable energy scales. I compute electron–phonon vertex corrections, non-adiabatic effects, and anharmonic phonon contributions from first principles and measure their impact on the predicted T_c.

For conventional superconductors that remain well within the Migdal regime — such as Na-intercalated graphite — I combine stability searches with full Eliashberg-level electron–phonon calculations to chart a stability-superconductivity map that guides experimental synthesis.

Electron-phonon vertex correction effect in superconducting H₃S · npj Comput. Mater. 11, 342 (2025).
Nonadiabatic and anharmonic effects in high-pressure H₃S and D₃S · Ann. Phys. 538, e00553 (2026).
Stability-superconductivity map for compressed Na-intercalated graphite · Phys. Rev. B 110, 174508 (2024).

Transport in topological semimetals

Weyl and Dirac semimetals host anomalous responses that descend from their Berry-curvature textures. We compute phonon-limited conductivity, mobility, and related transport coefficients for realistic materials at the Wannier-interpolated level, and we are developing data-driven models that extrapolate these properties across a family of candidates.

Comparative study of phonon-limited carrier transport in the Weyl semimetal TaAs family · Phys. Rev. B 113, 045202 (2026).
Phonon-limited carrier transport in the Weyl semimetal TaAs · Phys. Rev. B 112, 104311 (2025).
Work function of van der Waals topological semimetals · Appl. Phys. Lett. 120, 093101 (2022).

Light–matter interaction and ultrafast magnetism

Circularly polarized light can drive magnetization in metals through the inverse Faraday effect. We developed a gauge-invariant first-principles framework for this response and traced its systematic trends across the 3d, 4d, and 5d transition metals — setting the stage for practical ultrafast, all-optical magnetic control.

Inverse Faraday effect in 3d, 4d, and 5d transition metals · Phys. Rev. B 111, 174413 (2025).
Transient ellipsometry of the specular inverse Faraday effect · Phys. Rev. Mater. 7, 125202 (2023).
Spin contribution to the inverse Faraday effect of nonmagnetic metals · Phys. Rev. B 107, 214432 (2023).

Energy materials and catalysis

Parallel to the quantum-materials program, we design two-dimensional anodes and cathodes for next-generation batteries (Si₂BN, graphyne, graphdiyne) and model catalytic processes on oxide surfaces and heterointerfaces. The goal is an atomistic account of capacity, diffusion, and surface reactivity that experiment can act on.

Graphdiyne — a promising cathode material for aluminium dual-ion batteries · ACS Appl. Energy Mater. 4, 7786 (2021).
Si₂BN nanosheets as anode materials for magnesium-ion batteries · ACS Appl. Nano Mater. 3, 9055 (2020).
Facet-dependent catalytic activity of anatase TiO₂ for CO₂ · Appl. Surf. Sci. 531, 147330 (2020).

Code development

EPW — Electron-Phonon Wannier

Core developer. Contributed the electron-phonon vertex correction implementation, a Berry curvature implementation for topological transport, and a two-level MPI parallelization that scales superconductivity calculations to dense k/q-grids.

WannierBerri

Contributed the inverse Faraday effect (IFE) implementation, enabling first-principles calculation of light-driven magnetization in metallic systems directly from Wannier-interpolated band structures.

EPWpy

Python workflow automation layer over EPW and Quantum ESPRESSO, built with collaborators at the Oden Institute, UT Austin. Abstracts many-body workflows (transport, superconductivity, optics) into reproducible scripts.

Collaborations

University of Maryland (Prof. Thomas E. Murphy, Prof. Pratibha Dev) — ultrafast optics and light-driven magnetism; defects in quantum materials.
SUNY Binghamton (Prof. E. R. Margine) — beyond-Migdal electron-phonon theory, transport in topological semimetals.
Tohoku University (Dr. Hitoshi Mori) — non-adiabatic and vertex-correction effects in hydride superconductors.
UC Riverside (Prof. Sinisa Coh, Prof. R. B. Wilson) — inverse Faraday effect and ultrafast optical experiments.
UT Austin (Prof. Feliciano Giustino) — EPW and EPWpy ecosystem, high-throughput many-body workflows.
IIT Madras (Prof. B. R. K. Nanda, Prof. Somnath Roy) — 2D materials, energy storage, catalysis, and oxide surface chemistry.
University of Michigan (Prof. Emmanouil Kioupakis) — first-principles transport in wide-bandgap and metastable phases.
Other collaborators — Prof. Ryosuke Akashi (Japan), Dr. Abinash Das, Dr. Y. Rambabu.