Gaurav Harsha

Research Area Specialist

Department of Chemistry, University of Michigan, Ann Arbor

My research focuses on electronic structure theory, many-body methods, and open-source software for quantum materials. I am particularly interested in materials where thermal effects, disorder, and relativity play a crucial role in determining their properties.

I am one of the core developers for the GREEN software package, where I lead implementations of new methods, optimize performance for modern HPC architectures, and train new users in its application.

Software

Python C++ CUDA
GREEN Many-Body Packages

An open-source software package for first-principles Green’s function methods in quantum materials. Key contributions:

  • green-mbtools - initialization and post-processing tools for many-body calculations in green-mbpt
  • green-gpu - GPU-accelerated implementations for the GW method.
  • green-mbpt - first-principles GW and GF2 for solid-state systems
Python Sympy
Drudge and Gristmill

Symbolic algebra and tensor manipulation libraries for quantum many-body theory. Drudge can be used to perform high-order nested commutators of Fermi, Bose, and SU2 operators, which can be simplified and brought into a normal-ordered form automatically.

I actively help in maintaining the package, reviewing pull requests, updating documentation, and keeping the software up-to-date with modern Python environments.

Python Fortran
Finite-temperature CCSD

Hybrid Python-Fortran implementation of finite-temperature coupled cluster singles and doubles (FT-CCSD) method for molecular systems, based on the work:

G. Harsha, T. M. Henderson, and G. E. Scuseria, “Finite-temperature coupled cluster theories for extended systems”, J. Chem. Theory Comput. 2019, 15, 6127-6136.

Get in Touch

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