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h-brough/README.md

Hi there! 👋

I’m a PhD student at the University of Manchester with a background in theoretical chemistry. Currently exploring programming with C, Fortran and Python and developing reduced scaling correlated wavefunction methods for improved biomolecular modelling.

💻 Projects & Development

  • ONETEP – Implementing double-hybrid exchange–correlation functionals into the linear scaling DFT code
  • TUNA – A streamlined quantum chemistry program for atoms and diatomics, written in Python
  • C-TUNA – Porting TUNA into the minimal and efficient C language for high performance computing clusters, exploiting symmetry

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  1. TUNA TUNA Public

    A streamlined quantum chemistry program for atoms and diatomics.

    Python 2 1