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openfermion-hamiltonian

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Molecular Hamiltonian construction skill using OpenFermion

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How to use this skill

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  1. Open your project in Codex.
  2. Copy the prompt below and paste it into your agent.
  3. Review the proposed files and risks before you approve installation.
Prompt to paste
I want to install this Agent Skill for this project in Codex.

Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/quantum-computing/skills/openfermion-hamiltonian/SKILL.md

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First, summarize what it does, its dependencies, license status if identifiable, and any risks. Show the exact files you propose to add under .agents/skills/openfermion-hamiltonian/. Do not write files or run scripts until I approve.

After I approve, install the complete skill folder, including required referenced files, into that project location. Verify it is discoverable, then tell me its actual invocation name and how to use it. Do not claim it is installed until you have verified it.

Copying this prompt does not install or run the skill. Review third-party files before use. Codex skill guide

OpenFermion Hamiltonian

Purpose

Provides expert guidance on molecular Hamiltonian construction and fermion-to-qubit mappings using OpenFermion for quantum chemistry applications.

Capabilities

  • Molecular Hamiltonian generation
  • Jordan-Wigner transformation
  • Bravyi-Kitaev transformation
  • Parity transformation
  • Second quantization handling
  • Symmetry reduction
  • Active space selection
  • Hamiltonian term grouping

Usage Guidelines

  1. Molecular Setup: Define molecular geometry and basis set
  2. Hamiltonian Generation: Compute molecular integrals and construct Hamiltonian
  3. Transformation Selection: Choose appropriate fermion-to-qubit mapping
  4. Qubit Reduction: Apply symmetry and active space reductions
  5. Term Analysis: Analyze Hamiltonian structure for circuit design

Tools/Libraries

  • OpenFermion
  • OpenFermion-PySCF
  • OpenFermion-Psi4
  • Qiskit Nature
  • PennyLane