QUANTIFI - QUANTum computIng For heterogeneous catalytIc materials solutions.

QUANTIFI aims to develop a world-leading Quantum Computing Dynamical Mean Field Theory (DMFT) solution for strongly correlated catalytic materials. DMFT is needed to properly describe a large number of important transition metal oxides used as catalytic materials for emissions reductions as well as oxides for batteries and other applications. On conventional computers DMFT is restricted to very small systems due to the prohibitive computational cost. Quantum computers are expected to lead to exponentially large speedups, making currently unfeasible calculations feasible. We will bring the resulting quantum software product to the market and integrate it in cloud services. This will enable the UK to maintain its world leading position in the quantum materials software market with the advent of quantum computers (QCs).This will be achieved through the development of a framework based on quantum algorithms that interfaces with a QC to solve the electronic structure problem using DMFT. The vision directly relates to the overall need of the chemicals/materials sector for accurate, rapid modelling solutions, overcoming existing limitations that prevent accurate modelling of materials, reducing the need for lengthy, expensive lab trials. Application of the solution to the materials sector will enable faster discovery of new materials, new economies and new (patentable) discoveries.The technology will be innovative in a number of clear ways, in particular this will demonstrate the feasibility of using quantum computing to accelerate materials modelling and discovery, including:\* Use of a Variational Quantum Eigensolver (VQE) for ground and excited states within an exact diagonalization (ED) DMFT approach.\* Quantum Machine Learning algorithms for noise reduction and error mitigation.\* Use of quantum DMFT solvers on currently available and near-term ('NISQ') QCs for real materials of industrial relevance. These are expected to be able to solve systems, where state-of-the-art classical methods fail due to the exponential growth of computational times.QUANTIFI is innovative in that we use a Variational Quantum Eigensolver (VQE) for ground and excited states within an exact diagonalization (ED) DMFT approach to demonstrate the feasibility of quantum DMFT solvers on currently available and near-term ('NISQ') QCs for industrially relevant materials. The work is supported by NPL and KCL, world-leading experts in DMFT.QUANTIFI, therefore, has potential high impact in catalysis and hence a large product relevance for many of the UKs chemistry manufacturers, materials designers, and pharmaceutical companies.By achieving this, it is estimated that the consortium and wider supply chain will achieve significant benefits.