InhibitQ Project

Authors:

• Hazem Abdelhafiz [email protected]
• Karim Elgammal [email protected]
• Marc Maußner [email protected]

Authors listed in alphabetical order.

This repository contains quantum chemistry calculations and quantum computing simulations for corrosion inhibitor molecules on aluminum surfaces. The repository is organized into two main sections: phase2_submission (containing files for official submission) and calculational_details (containing supporting research and development work that we carried out during the project).

Repository Structure

Phase 2 Submission

The phase2_submission folder contains the final calculations and results for two inhibitor molecules:

• Al_triazole_qiskit_adaptVQE: Calculations using adaptive VQE approach
• Al_triazole_qiskit_onlyVQE: Calculations using standard VQE approach
• Al_Triazole-3-thiol_qiskit_adaptVQE: Calculations for thiol variant

Each molecule calculation follows a systematic workflow:

1. Classical calculations (folder: 0_classical_calculations)
2. Supercell calculations (folder: 2_supercell)
3. Aluminum surface calculations (folder: 3_Al)
4. Inhibitor molecule calculations (folder: 4_inhibitor)

Calculational Details

The calculational_details folder contains:

• Proof-of-concept implementations
• Research documentation
• Code examples and tutorials
• Resource estimation calculations

Technical Details

Software Stack

• CP2K (version 2024.3) for quantum chemistry calculations
• Qiskit for quantum computing simulations
• CUDA Quantum for GPU-accelerated quantum simulations (still in development)

Running Calculations

CP2K Calculations

You can run CP2K calculations using either local installation or Docker: