QC-SQUARED · Accurate and efficient ab initio Quantum Chemistry calculations on current and near-term noisy intermediate-scale Quantum Computers for relevant chemical problems

Accurate and efficient ab initio Quantum Chemistry calculations on current and near-term noisy intermediate-scale Quantum Computers for relevant chemical problems

Quantum computing has the potential to revolutionize computational chemistry and materials science, offering the possibility of solving complex problems that are intractable for classical computers. However, current quantum hardware faces challenges such as noise, limited qubit availability, and shallow circuit depths, which hinder the practical implementation of quantum chemistry simulations. The QC-SQUARED project, funded under the Marie Skłodowska-Curie Actions (MSCA) Postdoctoral Fellowship, aimed to overcome these limitations by developing advanced quantum algorithms optimized for noisy intermediate-scale quantum (NISQ) devices. The project’s primary objective was to enable accurate and efficient quantum chemistry simulations by leveraging transcorrelated quantum algorithms and adaptive variational quantum imaginary time evolution (AVQITE). The transcorrelated approach incorporates electron correlation effects directly into the Hamiltonian, significantly reducing the required computational resources while maintaining accuracy. This makes it possible to achieve high-precision quantum chemistry calculations with fewer qubits, bringing practical quantum simulations closer to reality. Additionally, AVQITE was developed to optimize quantum circuit depth dynamically, reducing the impact of hardware noise and improving algorithmic stability. Another key focus of the project was benchmarking these methods against state-of-the-art classical computational techniques. Simulations were performed on IBM quantum processors to validate the effectiveness of the transcorrelated method and AVQITE in real-world quantum computing environments. These experiments demonstrated that quantum chemistry calculations could be performed with improved noise resilience and reduced computational overhead, making them more viable on near-term quantum devices. The project also contributed significantly to the scientific community by publishing research in high-impact journals and presenting findings at international conferences, including the APS March Meeting and Faraday Discussions. Additionally, workshops and training sessions were organized to share insights and advance the adoption of quantum computing techniques for chemistry applications. The results of QC-SQUARED are expected to impact multiple fields, including materials discovery, drug design, and sustainable energy solutions. By developing more efficient quantum algorithms, the project lays the foundation for future breakthroughs in quantum chemistry and strengthens Europe's leadership in quantum computing research. Future work will focus on scaling these methods to larger molecular systems, integrating them into industry-relevant workflows, and exploring commercialization opportunities to bridge the gap between academic research and real-world applications.

Data: CORDIS, © European Union