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
- 2026 SeQuant framework for symbolic and numerical tensor algebra. I. Core capabilitiesThe Journal of Chemical Physicsdoi:10.1063/5.0311913
- 2026 Adsorption of Aromatic Hydrocarbons on Graphene: From Energy Decomposition to Stable Adsorption GeometriesChemistry – An Asian Journaldoi:10.1002/asia.70603