Open-source contributions
I view open scientific software as an essential part of reproducible research. Whenever possible, I advocate for publishing the code, data, and computational workflows behind my papers so that other researchers can inspect the implementation, reproduce the calculations, and build on the methods rather than treating them as black boxes.
Paper repositories
Several of my recent quantum chemistry and quantum computing papers have companion repositories under the Mazziotti group GitHub organization. These repositories collect notebooks, scripts, Maple worksheets, Mathematica files, or Python workflows associated with the published methods.
- CorrelatedPurification provides Maple code for restoring N-representability in quantum simulation through correlated purification constraints.
- ConstrainedShadowTomography contains data and Maple code for constrained shadow tomography in molecular simulation on quantum devices.
- ML-CQE implements the reinforcement-learning contracted quantum eigensolver in a Jupyter notebook, connecting machine learning with compact quantum many-body ansatz construction.
- Polariton-CQE-Quantum-Computer provides Python code for contracted-quantum-eigensolver simulations of polaritonic chemistry on quantum computers.
- Parallel-CQE shares Jupyter and Mathematica notebooks for the parallel contracted quantum eigensolver treatment of excited states.
- ExcitedState-CQE includes Maple and Jupyter materials for electronic excited states from the variance-based contracted quantum eigensolver.
Yarkony Group surfaces
yarkonygrp/surfaces
is an open repository for analytical coupled potential energy surfaces used in nonadiabatic
dynamics. The project includes the surfgen program suite for fitting quasi-diabatic
Hamiltonian matrices from ab initio energies, gradients, and derivative couplings, along with
evaluation code and molecular examples such as methylamine, ammonia, phenol, hydroxymethyl,
and OH3.
The software is designed to make expensive multireference electronic-structure information
reusable in dynamics simulations: once fitted, the analytical surfaces can be evaluated quickly
while preserving state couplings, conical-intersection structure, and molecular symmetry through
projection-operator treatments.
Additional repositories
More project notes will be added here as public code is organized. For a broader list, please check my GitHub profile.