zinq 0.8.0

Lightweight Python engine for electronic structure and quantum dynamics.

Zinq

Features · Docs

Lightweight Python engine for electronic structure and quantum dynamics.

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 Density Functional Theory
  Calculate excitation energies and transition properties with time-dependent density functional theory.

• Electronic Structure Analysis
  Compute energy derivatives and harmonic vibrational frequencies across supported methods.

Time-Dependent Quantum Mechanics

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

• Dirac–Frenkel Variational Principle
  Propagate a parametrized wavefunction using the Dirac–Frenkel variational principle.

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

Getting Zinq

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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