Package: qiskit-nature
Qiskit NatureQiskit Natureis an open-source framework which supports solving quantum mechanical natural
science problems using quantum computing algorithms. This includes finding ground and excited
states of electronic and vibrational structure problems, measuring the dipole moments of molecular
systems, solving the Ising and Fermi-Hubbard models on lattices, and much more.The code comprises various modules revolving around:data loading from chemistry drivers or file formatssecond-quantized operator construction and manipulationtranslating from the second-quantized to the qubit spacea quantum circuit library of natural science targeted ansatzenatural science specific algorithms and utilities to make the use of
algorithms fromQiskit Algorithmseasierand much moreInstallationWe encourage installing Qiskit Nature via the pip tool (a python package manager).pipinstallqiskit-naturepipwill handle all dependencies automatically and you will always install the latest
(and well-tested) version.If you want to work on the very latest work-in-progress versions, either to try features ahead of
their official release or if you want to contribute to Qiskit Nature, then you can install from source.
To do this follow the instructions in thedocumentation.Optional InstallsTo run chemistry experiments using Qiskit Nature, it is recommended that you install
a classical computation chemistry software program/library interfaced by Qiskit.
Several, as listed below, are supported, and while logic to interface these programs is supplied by
Qiskit Nature via the above pip installation, the dependent programs/libraries themselves need
to be installed separately.Gaussian 16™, a commercial chemistry programPSI4, a chemistry program that exposes a Python interface allowing for accessing internal objectsPySCF, an open-source Python chemistry programThe above codes can be used in a very limited fashion through Qiskit Nature.
While this is useful for getting started and testing purposes, a better experience can be had in the reversed order of responsibility.
That is, in a setup where the classical code runs the Qiskit Nature components.
Such an integration currently exists for the following packages:PySCF viaqiskit-nature-pyscfIf you are interested in using Psi4, we are actively looking for help to get started on a similar integration inqiskit-nature-psi4.Additionally, you may find the following optional dependencies useful:sparse, a library for sparse multi-dimensional arrays. When installed, Qiskit Nature can leverage this to reduce the memory requirements of your calculations.opt_einsum, a tensor contraction order optimizer fornp.einsum.Creating Your First Chemistry Programming Experiment in QiskitCheck ourgetting started pagefor a first example on how to use Qiskit Nature.Further examplesLearning path notebooks may be found in theNature Tutorialssection
of the documentation and are a great place to start.Contribution GuidelinesIf you'd like to contribute to Qiskit, please take a look at ourcontribution guidelines.
This project adheres to Qiskit'scode of conduct.
By participating, you are expected to uphold this code.We useGitHub issuesfor tracking requests and bugs. Pleasejoin the Qiskit Slack communityfor discussion and simple questions.
For questions that are more suited for a forum, we use theQiskittag inStack Overflow.Authors and CitationQiskit Nature was inspired, authored and brought about by the collective work of a team of researchers.
Qiskit Nature continues to grow with the help and work ofmany people, who contribute
to the project at different levels.
If you use Qiskit Nature, please cite the following references:Qiskit, as per the providedBibTeX file.Qiskit Nature, as perhttps://doi.org/10.5281/zenodo.7828767LicenseThis project uses theApache License 2.0.However there is some code that is included under other licensing as follows:TheGaussian 16 driverinqiskit-naturecontainsworklicensed under theGaussian Open-Source Public License.