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Hybrid Quantum Chemistry on Hybrid Quantum Computers

The process of rational design of tailor-made molecules possessing desired and specific properties may be brought to revolution if the relevant molecular properties can be accurately predicted on the time scale of seconds to minutes. Even if the necessary quantum chemical methods to achieve such molecular property calculations are well known, carrying out these calculations on classical computers for large biological molecules in their natural environments is today too slow, if not impossible. This scenario will, however, completely change when large-scale quantum computers become available. Before this realization, however, significant challenges need to be overcome since current quantum chemical software cannot simply be ported to quantum computers. Thereby, specific methodological and algorithmic developments tailored for quantum computers are thus in high need in order to facilitate the transition of molecular property calculations from classical to quantum computers.

It is exactly the goal of this research proposal to develop quantum chemistry tools to facilitate the transition of quantum chemistry molecular property predictions to the realm of quantum computing, and thereby realizing molecular de novo design strategies within both health and material sciences. With the proposed focused research project, we go far beyond the state-of-the-art and target calculation of molecular properties on quantum computers not possible today. To obtain a fully functional program within the lifetime of the project, we will base our development on existing quantum chemistry codes for those parts of the calculations either not suitable for a quantum computer or not gaining from it.

Long-term applications resulting from our efforts will be widespread. Even if our specific applications will be of relevance mainly for the biosciences, the novel methods we develop and deliver to the scientific community will not be limited to applications within the biosciences, but will find general utilization in many other scientific fields including e.g. molecular electronics and environmental chemistry in relation to reduction of the energy crisis.

Funding

Novo Nordisk Foundation

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