Package for quantum chemistry applications
Project description
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.
Features
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.
Installation
PennyLane-Qchem requires Python version 3.5 and above, and the following dependencies:
pySCF and OpenFermion-PySCF >= 0.5
(optional) Psi4 and OpenFermion-Psi4 >= 0.5
The easiest way to install Psi4 is via Ananconda:
conda install psi4 psi4-rt -c psi4
OpenFermion >= 1.0
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
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for PennyLane_Qchem-0.15.1-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 2749244f2b24b25fc825d9d42a0879ca84a0dee2d4aa57c09e0546a984dfb1d9 |
|
MD5 | 803d174c8be5690033e7cbee104e92c9 |
|
BLAKE2b-256 | 31580522bf43008ff617dec0757e56eedc23bc46da6afaab162b920d9407fd1b |