# Replicate and Certify a Quantum Chemistry Result: Exact-Gate Bond Curves with Lean Proofs

> Finds recent quantum-chemistry papers with Valency, rebuilds the reported molecule in Chemistry Studio and checks the paper's numbers (geometry, reference state, energies) against exact calculations. It then models the chemical bond as a potential energy curve with exact-gate quantum circuits. For each bond length it runs a classical precision budget (how finely rotation angles must be set to reach chemical accuracy), synthesizes an exact Clifford+T circuit in the Math Engine wherever the angles need finer phases, runs a Qiskit Aer simulation with energies from measurement counts, exports OpenQASM 3 and Qiskit programs, and issues Lean-kernel certificates (qpcert) for every circuit on the curve. The report states exactly what is proven (circuit properties) and what is not (the chemistry). Built for replication studies, method papers and teaching, using molecules such as LiH.

Content type: workflow
Source URL: https://www.agentpmt.com/agent-workflow-skills/replicate-and-certify-a-quantum-chemistry-result-exact-gate-bond-curves-with-lean-proofs
Markdown URL: https://www.agentpmt.com/api/agent/workflows/replicate-and-certify-a-quantum-chemistry-result-exact-gate-bond-curves-with-lean-proofs?format=agent-md
Updated: 2026-10-22T23:41:27.958Z
Author: firef1ie

---

Estimated time saved: 240 minutes.

## Agent Context

Current Agent Context document content is provided to the agent at run time. This workflow artifact lists the attached document references only.

- Proof-Carrying Quantum Chemistry Rules (id: 6ada6b06e001971070f32fc7)
- Certified Clifford+T Synthesis for Exact-Gate Chemistry Circuits (id: 6ada99f0e001971070f333a0)

## Tools

- Valency Research Paper Library
- Live Web Page Browser
- Chemistry Studio
- Complex Mathematics Engine
- File Management
- Quantum Circuit Builder with Proof

## Workflow Outline

1. Set the Research Question: Goal: Turn the user's request into a concrete replication target and literature search plan. | Inputs: The user's message. It may name a molecule or topic, a paper ID, a recency window or a bond-length range. | Outputs:...
2. Find Recent Papers: If the user supplied a paper ID, call get_paper_by_id. Otherwise call semantic_search_papers once per query with start_date set to the plan's window, limit 25, include_abstract tr...
3. Shortlist Reproducible Papers: Goal: Choose up to 3 papers whose small-molecule electronic-structure result can be reproduced and checked. | Inputs: Valency results (titles, abstracts, dates, ids). | Outputs: A ranked shortlist with a one-line reason...
4. Read the Full Text: For arXiv papers, call get_url_markdown on https://arxiv.org/html/<id with version>. For other sources, use the url from Valency. If no HTML version exists, say so and fall back t...
5. Extract the Paper's Inputs and Claims: Goal: Extract everything needed to reproduce the paper's chemistry, and every numerical claim to check. | Inputs: Full text of the chosen paper. | Outputs: A table of the following, with each item marked as stated, infe...
6. Reproduce the Chemistry Independently: 1. Call build_hamiltonian with the paper's geometry, basis, active space, mapping and spin order. Keep qubits, hf_state.bitstring, hf_energy_hartree, exact_energy_hartree and cons...
7. Check the Paper's Numbers: Goal: Compare the paper's claims with the independent reproduction, then choose the circuit model for the bond curve. | Inputs: Extracted claims and Chemistry Studio results. | Outputs: 1. A replication table: quantity,...
8. Compute the Reference Bond Curve: Call scan_bond for the chosen molecule over the chosen range with method fci (or casci with the circuit model's active space, if fci exceeds limits), using the circuit model's bas...
9. For Each Bond Length: Repeat this section for each point. Process each bond length of the circuit model in order. Run quantum tool jobs one at a time.
10. Build the Qubit Hamiltonian: Call build_hamiltonian for this bond length with the circuit model settings: basis, active_electrons, active_orbitals, mapping parity_tapered and pauli_format sparse. Keep the ter...
11. Assemble the Bond Curve and Proof Summary: Goal: Combine all bond lengths into the result of the study. | Inputs: Every point row, the reference curve, and the replication table. | Outputs: A markdown report containing: - the replication findings - a bond-curve...
12. Exact State and Precision Budget: Run one numpy calculate expression: the precision-budget template in the context document 'Proof-Carrying Quantum Chemistry Rules' (section 12), with HAMILTONIAN_SUM built from th...
13. Save the Report and Data: Upload the markdown report and the JSON data file. Extend the expiration of every qpcert, exported program and Hamiltonian file created in this run, so they outlive the 7-day defa...
14. Certified Clifford+T Synthesis: Run this step only when K* >= 5 (some angle needs a phase finer than 2*pi/16, which certify_circuit does not accept). When K* <= 4, record 'not needed' and continue. Run one numpy...
15. Report to the User: Goal: Give the user a concise summary and the files. | Inputs: Assembled report and file ids. | Outputs: A short summary covering: - the paper and replication verdict - the bond-curve headline numbers - the precision bu...
16. Simulate, Export and Certify the Circuits: Choose the certified circuit for this bond length: - K* <= 4: the dyadic state preparation at K*: Ry(t0) on q0, Ry(alpha) on q1, CX(0,1), Ry(beta) on q1, CX(0,1), each Ry written...
17. Energy from Measurement Counts: Goal: Turn the four sets of counts into an energy with a standard error, and compare it with the exact prediction. | Inputs: Counts from ZZ, XX, ZX and XZ for each simulated circuit, the Hamiltonian terms, and each circ...

## Frequently Asked Questions

### How do I connect this workflow to my local agent like OpenClaw or Claude Code?

You can install the local MCP server by opening a terminal and running:

```
npm install -g @agentpmt/mcp-router
agentpmt-setup
```

This will connect you to local agents like Claude Code, Windsurf, Grok Build, Cursor, etc.

Alternatively you can connect to the hosted version with this config block, no installation required:

```
{
  "mcpServers": {
    "agentpmt": {
      "type": "streamable-http",
      "url": "https://api.agentpmt.com/mcp",
      "headers": {
        "Authorization": "Bearer <AGENTPMT_BEARER_TOKEN>",
        "x-instance-metadata": "{\"client\":\"generic-mcp\",\"platform\":\"remote\"}"
      }
    }
  }
}
```

[View MCP Connection Instructions](/docs/mcp-reference/connection) for more details.

### How do I trigger this workflow?

You can use it here in the browser by clicking the 'Try It' button.

If you 'star' the workflow it will save to your dashboard for quick access.

To use the workflow in an external agent, make sure you have followed the steps to connect it to the MCP server and then copy / paste this prompt, or just tell it to use the AgentPMT MCP server and use this workflow.

> Call the AgentPMT-Workflow-Skills tool with action 'get\_workflow\_skill' and skill\_id 6ada7c48e001971070f3313a ("Replicate and Certify a Quantum Chemistry Result: Exact-Gate Bond Curves with Lean Proofs").