Variational Quantum Algorithms for Quantum ChemistryΒΆ
PennyLane quantum chemistry and simulation
Variational Quantum Algorithms for Quantum Chemistry
A modular PennyLane research toolkit for small-molecule VQE studies, excited-state methods, phase estimation, imaginary-time evolution, real-time dynamics, and reproducible benchmark workflows.
Research workflows
One shared pipeline for quantum simulation methods
The repository keeps variational algorithms, QPE, and QITE workflows on a common problem resolution layer so small-system chemistry studies can be compared with consistent Hamiltonians, run signatures, outputs, and exact references.
Ground-State VQE
Run molecular VQE studies with calibrated defaults, multiple ansatzes, optimizer choices, geometry scans, and low-qubit benchmark helpers.
Excited-State Methods
Explore post-VQE and direct variational excited-state workflows for compact molecule studies and reference-state diagnostics.
Quantum Phase Estimation
Compare spectral and phase-estimation workflows with controlled time-evolution settings, ancilla studies, shots, and noise options.
QITE and QRTE
Use projected variational imaginary-time relaxation and real-time dynamics with shared Hamiltonian inputs and comparable output records.
Shared Chemistry Layer
Resolve registry molecules, generated geometry tags, explicit geometries, and expert-mode qubit Hamiltonians through common helpers.
Benchmark Evidence
Maintain notebooks for cross-method comparisons, default calibration, noise studies, non-molecule Hamiltonians, and reproducibility checks.
Published package
Installable Python tooling
The PyPI package exposes four importable stacks:
vqe, qpe, qite, and common.
vqe-pennylane
Variational quantum chemistry tooling with VQE, QPE, and QITE modules.
pip install vqe-pennylane
PyPI
CLI entrypoints
Run solver workflows directly from the terminal.
python -m vqe -m H2
Usage
Python APIs
Import high-level runners for notebooks, scripts, and tests.
from vqe import run_vqe
Quickstart
Notebook library
Examples and benchmark studies
The notebook tree separates getting-started examples from benchmark notebooks. Start with the H2 comparison, QITE, and QRTE examples before moving into calibration or cross-method studies.
Documentation and source
Read the full project materials
This page is generated by the repository's Sphinx Pages workflow. The deeper project documentation remains available as generated HTML, Markdown source, and notebooks.