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  • Emory University
  • Atlanta, GA, United States

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@FermiQC

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gustavojra/README.md

Post doctoral research fellow in the Ribeiro group at Emory University.

Interests ๐Ÿ“–

  • Chemistry

    • Quantum Chemistry
    • Reaction mechanisms
    • Kinetics
    • Thermodynamics
  • Physics

    • Modern Physics
    • Molecular Quantum Mechanics
    • Second Quantization methods
  • Computer Science

    • High performance computing
    • Julia programming language
    • Automatic differentiation

Projects ๐Ÿ’ป

  • Fermi: Quantum chemistry package.
  • Molecules: A package to manipulate Cartesian coordinates and compute molecular properties.
  • GaussianBasis: A basis set manager.

Tutorials

If you are looking to get started on scientific computing or theoretical physical chemistry, we have put together some tutorials in programming and light-matter interactions, check it out!

Ribeiro Group Tutorials

For electronic structure-oriented programming projects, check out the CCQC summer program GitHub.

Other resources:

Sherrill's notes on quantum chemistry.

Crawford's C++ tutorials.

Contact ๐Ÿ“จ

gustavo.aroeira at emory.edu

Pinned Loading

  1. FermiQC/Fermi.jl FermiQC/Fermi.jl Public

    Fermi quantum chemistry program

    Julia 135 25

  2. FermiQC/Molecules.jl FermiQC/Molecules.jl Public

    Library that handles atom structures as XYZ files and properties derived from it.

    Julia 13 10

  3. FermiQC/GaussianBasis.jl FermiQC/GaussianBasis.jl Public

    Package to handle integrals over Gaussian-type atomic orbitals.

    Julia 28 6

  4. Alchemy.jl Alchemy.jl Public

    Julia 2 2