Ajay Melekamburath

Ajay Melekamburath

computational chemistry | C++ | high-performance computing

## about

I am a graduate student in the Valeev Group at Virginia Tech, where I work on many-body electronic structure methods. My research focuses on automating the derivation and implementation of general-order coupled-cluster methods, and on understanding how higher-order correlation and relativistic effects shape the ground- and excited-state properties of molecules.

I am equal parts scientist and developer: much of my time goes into the tools that make the science possible, including SeQuant, a framework for symbolic and numerical tensor algebra, and MPQC4, a parallel, distributed-memory electronic structure package built on TiledArray. I work mostly in modern C++ and Python, with an eye toward high-performance computing. Before Virginia Tech, I earned my integrated BS-MS at IISER Thiruvananthapuram, developing empirical interaction potentials for layered materials.

Away from the terminal, I am usually out with a camera. You can find some of my photography on Instagram.

## recent publications

  1. 2026
    SeQuant framework for symbolic and numerical tensor algebra. I. Core capabilities
    B. Gaudel, R. G. Adam, A. Melekamburath, C. Masteran, N. Teke, A. Besharatnik, A. Köhn, E. F. Valeev
    The Journal of Chemical Physics
    doi:10.1063/5.0311913
  2. 2026
    Adsorption of Aromatic Hydrocarbons on Graphene: From Energy Decomposition to Stable Adsorption Geometries
    M. Rajeevan, A. Melekamburath, R. S. Swathi
    Chemistry – An Asian Journal
    doi:10.1002/asia.70603

all publications →