Quiqbox.jl

Quiqbox is a quantum chemistry and quantum physics software package that starts around Gaussian basis set optimization for electronic structure problems. Quiqbox is written in pure Julia.

Features

Support constructing floating and fixed-position contracted orbitals.
Support constructing mixed-contracted Gaussian-type orbitals and building hybrid basis sets.
Provide native one-electron and two-electron integral functions.
Provide restricted (closed-shell) and unrestricted (open-shell) Hartree–Fock methods (RHF & UHF).
Provide dynamic computation-graph based function generation and variational optimization.

Setup

OS and hardware platform support

Windows (x86-64)
Generic Linux (x86-64)
macOS (x86-64 and Apple silicon)

Julia (64-bit) compatibility

Currently, Quiqbox tries to support the latest stable release of 64-bit Julia as soon as possible. Backward compatibility with previous versions is not guaranteed but can be checked here.

Installation in Julia REPL

Type ] in the default Julian mode to switch to the Pkg mode:

(@v1.x) pkg>

Type the following command and hit Enter key to install Quiqbox:

(@v1.x) pkg> add Quiqbox

After the installation completes, hit the Backspace key to go back to the Julian mode and use using to load Quiqbox:

julia> using Quiqbox

For more basic usage of the programming language behind Quiqbox, Julia, please refer to the official documentation.

Citation

If you use Quiqbox in your research, please cite the following paper:

[Wang, W., & Whitfield, J. D. (2023). Basis set generation and optimization in the NISQ era with Quiqbox.jl. Journal of Chemical Theory and Computation, 19(22), 8032-8052.][JCTC-url]

Documentation Contents

[JCTC-url]: https://pubs.acs.org/doi/10.1021/acs.jctc.3c00011