Quantum Chemistry

Quantum chemistry explores how the principles of quantum mechanics can be applied to chemical models and experiments involving chemical systems. It includes quantum phenomena at various levels, such as the electronic structure of matter, interactions with light, energy and charge transfer, collective behavior of complex ensembles, and the quantum chemical dynamics of time-evolving systems.

The Basque research ecosystem in Quantum Chemistry advances in the development of theoretical and computational methodologies applied to the simulation of molecular systems and materials. Using quantum algorithms and hybrid quantum-classical methods, electronic structure models are optimised to study superconductors, catalysts and functional polymers. In addition, work is being done on the implementation of algorithms such as VQE and QPE in quantum hardware, improving computational accuracy in noisy environments.

Applications of quantum chemistry in the pharmaceutical and materials industry include drug design, simulations of protein-ligand interactions and the development of compounds for advanced batteries. Quantum catalysis is also investigated, using quantum models to optimise chemical synthesis routes and enzymatic processes. On the other hand, the integration of quantum computing with HPC (High Performance Computing) allows accelerating complex calculations and optimising large-scale simulations.