Quantum Computing: Unlocking Potential for Global Challenges and Revolutionizing Chemistry, Materials Science

Quantum computing, a technology that uses quantum mechanics to solve complex problems, has the potential to address major global challenges such as climate change and disease. However, its development requires collaboration between industry, governments, and academia, and a focus on safety and responsible use. Quantum computers can solve problems that are currently impossible for classical computers, but they won’t replace them. They are particularly effective in simulations of quantum systems, which can impact chemistry and materials science. Quantum computing can also contribute to the UN’s Sustainable Development Goals, particularly in computational catalysis, which could revolutionize the chemical industry.

What is Quantum Computing and How Can it Benefit Society?

Quantum computing is a revolutionary technology that leverages the fundamental laws of quantum mechanics to solve problems that are currently intractable on classical computers. Unlike traditional machines, quantum computers have the potential to unlock unparalleled computational power for certain applications. This could help address some of the most pressing challenges of our time, including climate change, food insecurity, and widespread disease.

However, the development of a fault-tolerant quantum supercomputer and a vibrant ecosystem around it will require deep partnerships between industry, governments, and academia. It will also necessitate collective action to enable and promote positive applications of quantum computing and ensure that the safe and responsible use of the technology is at the center of its development and deployment.

To ensure that quantum computing benefits all of humankind, three priorities must be focused on: developing quantum solutions to solve critical global problems, protecting against malicious use by accelerating the deployment of quantum-safe cryptography and developing governance processes and controls for the responsible use of quantum machines, and democratizing the potential for economic growth across all of society through skilling workforce and ecosystem development and digital infrastructure.

What is the Practical Quantum Advantage?

Quantum computers have the potential to solve complex problems that are currently intractable using classical computers. However, this has led to unchecked expectations and hype. A wide range of difficult problems have been postulated to benefit from quantum computing, from traditionally understood cryptanalysis and chemistry and materials science applications to database search, weather and stock market predictions, optimization, machine learning, protein folding, drug design, and more.

However, quantum computing will not accelerate the solution of every problem nor replace classical computers. Operations on a quantum computer, especially fault-tolerant ones, are many orders of magnitude more costly than classical digital logic gates that require only a few transistor switches. For practical quantum advantage, which is defined as quantum computers with the ability to outperform classical ones in hours or days instead of years or longer, we must focus on small-data problems with super-polynomial quantum speedup, paying special consideration to input/output bottlenecks.

How Can Quantum Computing Impact Chemistry and Materials Science?

One of the most effective applications for quantum computers is simulations of quantum systems, especially applied to chemistry, biochemistry, and materials science. Even if no other practical quantum applications are discovered, the impact of quantum in these fields cannot be understated. Ninety-six percent of all manufactured goods rely on chemistry or materials science.

At scale, quantum computing will enable significantly enhanced predictive accuracy in quantum simulations by overcoming existing accuracy challenges in modeling electronic structures. These accuracy challenges arise from approximations required to model systems with large numbers of correlated electrons. In the future, scaled fault-tolerant quantum computers will offer an exponential speedup for modeling correlated electron behavior with higher accuracy than is possible classically. This capability will allow for more reliable computational understanding and design of materials and chemicals.

How Can Quantum Computing Contribute to Sustainable Development Goals?

Advances in quantum computing, particularly in the fields of chemistry and materials science, map directly to challenges identified in the United Nations (UN) Sustainable Development Goals for 2030. For instance, the first applications may be modeling catalytic systems, such as efficient catalysts for carbon fixation to help combat global warming, more sustainable fertilizer production, and cleaner combustion.

Longer-term applications will include correlated quantum materials, especially those containing transition metal and rare earth elements, enabling applications such as more efficient batteries and solar cells, higher temperature superconductors, and more.

What is the Potential Impact of Quantum Computing on Computational Catalysis?

One of the key applications of quantum computing is in computational catalysis, specifically the simulation of catalytic reaction processes. Catalysts accelerate chemical reactions and are the foundation of the chemical industry. Understanding reaction mechanisms and outcomes requires calculating the reaction rates for all steps of the catalytic reaction cycle, which by Arrhenius law is given as the exponential of the activation energy.

Classical algorithms cannot always reach the required level of accuracy because the scaling of classical algorithms to reach the highest level of accuracy is exponential. By contrast, quantum algorithms for the same problem only scale polynomially, which enables efficient and accurate calculations of activation energies that are classically intractable. A noteworthy example of how quantum computer-enhanced computational catalysis could benefit humanity would be the local and small-scale development of ammonia-based fertilizer for food production.