Implement DMET embedding within a VQE framework, using Qiskit (or any quantum computing framework you are comfortable with).
Budget: $30 – $250 USD
Task:
Implement DMET embedding within a VQE framework, using Qiskit (or any quantum computing framework you are comfortable with).
⸻
Goal:
1. Embed DMET into the VQE workflow;
2. Select two simple molecular systems (e.g., H₂O and NH₃) and compute their adsorption energy:
E_{adsorption} = E_{AB} - E_A - E_B
3. Compare the result with DFT + DMET reference values, possibly using Vayesta as a baseline.
⸻
Reference:
• Official Vayesta DMET guide (DFT embedding):
https://boothgroup.github.io/Vayesta/quickstart/dmet.html
⸻
Requirements & Flexibility:
• You may choose different molecules if needed;
• You may adjust parameters freely;
• Framework can be Qiskit, OpenFermion, PennyLane, or others;
• Deliverables must include:
• A Python script (.ipynb or .py);
• Adsorption energy output;
• A plot comparing your results with DFT+DMET;
• A short summary report.
⸻
Accuracy Expectation:
• Physically meaningful results are required;
• VQE should converge toward FCI-level accuracy, not just a toy/demo output;
• Client is flexible with the method as long as the results are valid and compare reasonably with DFT-DMET.
Timeline: Please aim to complete it within 5 days, and no later than 7 days.
The final deadline for delivery is July 9, 2025.
⸻
Would you be able to do this? If so:
• How many days would you need?
• What would your price be?
Implement DMET embedding within a VQE framework, using Qiskit (or any quantum computing framework you are comfortable with).
⸻
Goal:
1. Embed DMET into the VQE workflow;
2. Select two simple molecular systems (e.g., H₂O and NH₃) and compute their adsorption energy:
E_{adsorption} = E_{AB} - E_A - E_B
3. Compare the result with DFT + DMET reference values, possibly using Vayesta as a baseline.
⸻
Reference:
• Official Vayesta DMET guide (DFT embedding):
https://boothgroup.github.io/Vayesta/quickstart/dmet.html
⸻
Requirements & Flexibility:
• You may choose different molecules if needed;
• You may adjust parameters freely;
• Framework can be Qiskit, OpenFermion, PennyLane, or others;
• Deliverables must include:
• A Python script (.ipynb or .py);
• Adsorption energy output;
• A plot comparing your results with DFT+DMET;
• A short summary report.
⸻
Accuracy Expectation:
• Physically meaningful results are required;
• VQE should converge toward FCI-level accuracy, not just a toy/demo output;
• Client is flexible with the method as long as the results are valid and compare reasonably with DFT-DMET.
Timeline: Please aim to complete it within 5 days, and no later than 7 days.
The final deadline for delivery is July 9, 2025.
⸻
Would you be able to do this? If so:
• How many days would you need?
• What would your price be?