Package for quantum chemistry applications
PennyLane-Qchem is a PennyLane package that provides tools to generate and decompose the many-electron Hamiltonian of a molecular system. Once generated, the Hamiltonian can be used to perform quantum chemistry simulations in PennyLane.
See the documentation for more details.
- Focused on near-term hardware. Currently written to be used with Variational Quantum Eigensolver (VQE) algorithms to estimate the ground state energy of molecules using quantum simulators and/or near-term quantum computers.
- Standardized input data. As most of the electronic structure packages, PennLane-Qchem just requires the atomic structure of the molecule to be simulated, its net charge, the spin-multiplicity of the ground state and the atomic basis set used to solve the meanfield electronic structure problem.
- Low barrier to entry. Designed to require little prior knowledge of quantum computing from the user. It’s our job to know how to encode problems into quantum hardware!
- Integration. PennyLane-Qchem makes use of OpenFermion and the electronic structure package plugins OpenFermion-Psi4 and OpenFermion-PySCF.
PennyLane-Qchem requires Python version 3.5 and above, and the following dependencies:
The easiest way to install Psi4 is via Ananconda:
conda install psi4 psi4-rt -c psi4
OpenFermion >= 0.10
Open Babel (optional)
Open Babel can be installed using apt if on Ubuntu/Debian:
sudo apt install openbabel
or using Anaconda:
conda install -c conda-forge openbabel
Once the requirements are installed, PennyLane-Qchem can be installed using pip:
pip install pennylane-qchem
Once installed, it is available via
from pennylane import qchem
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