Quantum Molecular Simulation Intern

Position Summary

As a Quantum Chemistry Intern, you will work at the intersection of quantum chemistry, computational chemistry, quantum computing, and AI / ML to accelerate molecular modelling, drug discovery, and materials simulation workflows on next-generation quantum and hybrid quantum-classical platforms built at QpiAI. You will contribute to R&D, algorithm development, benchmark creation, workflow automation, and integration of chemistry engines into the QpiAI quantum stack (classical + quantum).

Key Responsibilities

1. Quantum & Computational Chemistry

• Build, simulate, and analyze molecular systems using ab-initio, DFT, semi-empirical, and post-HF methods.
• Prepare & run workflows for tasks such as :
• Geometry optimization
• Frequency calculations
• Single-point energies
• Conformer search
• PES scans (bond, angle, torsion, R-PES)
• Interaction energies
• Benchmark chemical properties across classical software (PySCF, ORCA, Psi4, NWChem, CP2K).
• Assist in developing molecular datasets and automated pipelines for high-throughput computational studies.
• Work in the domain of embedding, projection based methodologies, QM / MM and their transferability to Quantum computing domain.
• Work on advanced methodologies, including :
• Embedding and projection-based techniques
• QM / MM (Quantum Mechanics / Molecular Mechanics) approaches
• Investigate the transferability and application of these advanced methodologies to the domain of Quantum Computing.

2. Quantum Computing for Chemistry

3. AI / ML for Chemical Modelling

work includes dataset generation, feature engineering, and model validation. Some ideas about delta - ML will be a plus.

4. Software Development & Integration

5 . Research, Experimentation & Reporting

Required Skills

Technical Skills

Domain Knowledge

Soft Skills

Preferred Qualifications