zinq 0.9.1

A lightweight Zig framework for electronic structure theory and quantum chemistry.

Zinq

Features · Citation · Docs

A lightweight Zig framework for electronic structure theory, quantum chemistry, and mathematical algorithms. Written from scratch, it favors simple design and transparent implementation while relying on efficient algorithms.

Features

Zinq provides tools for both time-independent and time-dependent quantum mechanical simulations.

Time-Independent Quantum Mechanics

• Integrals over Gaussian Basis Functions
  Compute integrals over Gaussian basis functions from .xyz geometries and basis files.

• Hartree–Fock Methods
  Perform restricted or generalized Hartree-Fock calculation with DIIS accelerator.

• Post-Hartree–Fock Methods
  Use variety of selected perturbative or variational post-Hartree–Fock methods.

• Density Functional Theory
  Use variety of exchange-correlation functionals for density functional theory calculations.

Time-Dependent Quantum Mechanics

• Quantum Dynamics
  Simulate wavepacket dynamics in arbitrary dimensions and across multiple electronic states.

• Surface Hopping
  Run nonadiabatic dynamics with various surface hopping algorithms.

Citation

If you use Zinq in your research, please cite the project on Zenodo using the following general BibTeX entry. If you are referring to a specific version, please visit the Zenodo page and download the corresponding citation there.

@software{ZinqJira2026,
    author    = {Tomáš Jíra},
    title     = {tjira/zinq},
    year      = 2026,
    publisher = {Zenodo},
    doi       = {10.5281/zenodo.18386143},
    url       = {https://doi.org/10.5281/zenodo.18386143},
}

License

This project is licensed under the MIT License. See LICENSE for details.

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