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

Interests 📖

  • 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 💻

  • 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 📨

gustavo.aroeira at emory.edu

Gustavo Aroeira's Projects

chem8950 icon chem8950

Projects for Advanced Quantum Chemistry class Spring 2020

cosmo.jl icon cosmo.jl

COSMO: Accelerated ADMM-based solver for convex conic optimisation problems (LP, QP, SOCP, SDP, ExpCP, PowCP). Automatic chordal decomposition of sparse semidefinite programs.

jlcode icon jlcode

A latex package for displaying Julia code with the listings package

jues.jl icon jues.jl

Quantum chemical simulation in Julia

julia icon julia

The Julia Programming Language

julia.jl icon julia.jl

Curated decibans of Julia programming language.

libcint icon libcint

general GTO integrals for quantum chemistry

methods icon methods

Methods in Quantum Chemistry using PSI4 interface

presentations icon presentations

Collection of snippets I use to plot stuff for presentations

quax icon quax

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

tblis.jl icon tblis.jl

Julia wrapper for TBLIS tensor contraction library.

tchau-spin icon tchau-spin

Auxiliar tool to spin integrate Coupled Cluster equations

termsymbols icon termsymbols

Quick Julia script to get Atoms term symbols, use to cheat on Quantum classes

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