Authors:
- Hazem Abdelhafiz hazem.AbdElhafiz@gmail.com
- Karim Elgammal egkarim@gmail.com
- Marc Maußner marc.maussner@infoteam.de
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).
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:
- Classical calculations (folder: 0_classical_calculations)
- Supercell calculations (folder: 2_supercell)
- Aluminum surface calculations (folder: 3_Al)
- Inhibitor molecule calculations (folder: 4_inhibitor)
The calculational_details folder contains:
- Proof-of-concept implementations
- Research documentation
- Code examples and tutorials
- Resource estimation calculations
- CP2K (version 2024.3) for quantum chemistry calculations
- Qiskit for quantum computing simulations
- CUDA Quantum for GPU-accelerated quantum simulations (still in development)
You can run CP2K calculations using either local installation or Docker: