qc_arg

A set of quantum algorithms for near term quantum chemistry excited state calculations

Copyright

Copyright (c) 2025, Prince Kwao

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.11.

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Expanded README

Quantum chemistry workflows for near-term algorithms, focused on:

• ADAPT-VQE and UCCSD ground-state preparation
• QSC-EOM and QSE excited-state/response-style analysis
• Finite-shot studies (mean/variance vs shot count)
• Comparison against FCI references

This repo includes runnable examples for H2, H4, H6, N2, and NH3.

Repository Layout

• qsceom/ground state/: ADAPT-VQE and MPI QSC-EOM implementations, plus ground-state examples.
• qsceom/excited state/: UCCSD and QSC-EOM excited-state modules and examples.
• qse/: QSE implementation and shot-study scripts (run_qseshots.py, ongoing_qse.py).

Environment

pyproject.toml contains package metadata, but many scientific runtime dependencies are used directly by scripts. A typical environment needs:

• numpy, scipy, matplotlib
• qiskit, qiskit-aer, qiskit-algorithms, qiskit-nature
• pennylane, pennylane-lightning
• pyscf

Example install:

pip install numpy scipy matplotlib qiskit qiskit-aer qiskit-algorithms qiskit-nature pennylane pennylane-lightning pyscf

Quick Start

Run from repo root:

python3 "qsceom/ground state/examples/H2/run_h2.py"
python3 "qsceom/ground state/examples/H6/run_h6.py"
python3 "qsceom/ground state/examples/shots/run_nh3_shots.py"
python3 qse/run_qseshots.py

Typical Outputs

• Text summaries in qsceom/ground state/examples/* and qse/.
• Plots in qsceom/ground state/examples/* and qse/.

Example Plot (H2)