Curriculum vitae

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Education

PhD, Chemistry
2022 – present
Computational and Theoretical Chemistry
Virginia Tech
Integrated BS-MS
2016 – 2021
Major in Chemical Sciences, Minor in Physical Sciences
IISER Thiruvananthapuram

Research experience

Graduate Student
Aug 2022 – present
Valeev Research Group, Virginia Tech
Advisor: Prof. Edward F. Valeev
  • Study how higher-order correlation and relativistic corrections affect ground- and excited-state properties.
  • Automate the implementation of general-order coupled-cluster methods for ground and excited states.
  • Develop SeQuant, a C++ framework for symbolic tensor algebra over scalar and operator fields.
  • Develop MPQC, a parallel, distributed-memory electronic structure package built on TiledArray.
Research Assistant
Jun 2021 – Jun 2022
R. S. Swathi Group, IISER Thiruvananthapuram
Advisor: Prof. R. S. Swathi
  • Developed and parametrized empirical potentials from electronic structure calculations.
  • Studied many-body, anisotropic, and higher-order dispersion terms in empirical potential models.
  • Funded by the Nano Mission project of the Department of Science and Technology, India.
Master's Student
Jul 2020 – Apr 2021
R. S. Swathi Group, IISER Thiruvananthapuram
Advisor: Prof. R. S. Swathi
  • Studied interlayer interactions in graphyne bilayers, with a focus on the effect of anisotropic terms in empirical potentials.
  • Developed and parametrized empirical potentials for graphyne bilayers from electronic structure calculations.

Talks

A Practical Route to Unitary Coupled-Cluster: Implementation and Benchmarks with SeQuant
May 2026
Southeastern Theoretical Chemistry Association (SETCA), Georgia State University, Atlanta, GA

Posters

Modern Wavefunction-Based Methods in Electronic Structure Theory Summer School
2025
University of Pisa, Italy
Southeastern Theoretical Chemistry Association (SETCA)
2025
University of Memphis, Memphis, TN
American Conference on Theoretical Chemistry (ACTC)
2024
University of North Carolina, Chapel Hill, NC
Southeastern Theoretical Chemistry Association (SETCA)
2024
Virginia Tech, Blacksburg, VA
Theoretical Chemistry Symposium (TCS)
2021
IISER Kolkata, India
DAE Symposium on Current Trends in Theoretical Chemistry (CTTC)
2020
Bhabha Atomic Research Centre, Mumbai, India
RSC-IISER Desktop Seminar with PCCP
Royal Society of Chemistry and IISER Thiruvananthapuram, India

Teaching

Graduate Teaching Assistant, General Chemistry Lab
Aug 2022 – Apr 2023
Department of Chemistry, Virginia Tech
  • Prepared and gave weekly presentations to undergraduate lab sections.
  • Supervised more than 70 students through experiments and scientific reports, and gave feedback on their writing.

Awards

Innovation in Science Pursuit for Inspired Research (INSPIRE) Fellowship
2016 – 2021
Department of Science and Technology, India

Skills

Electronic structure

  • Coupled-cluster methods
  • Unitary coupled-cluster
  • Molecular response theory
  • Symbolic tensor algebra

Programming

  • C++
  • Python
  • CUDA
  • Boost

High-performance computing

  • MPI
  • MADNESS
  • cuTENSOR

Tooling

  • CMake
  • Git
  • GitHub Actions
  • LLDB