Why Computational Chemistry May Be Quantum’s First Killer App



We published on October 23, 2017 a News Article describing some recent developments in quantum computational chemistry from IBM and another development from a consortium that included Google, Rigetti, and others.  In addition, Microsoft has spent a lot of effort researching this area too.   We don’t think this is a coincidence because this area may have the best near term prospects for reaping the benefits of quantum computing.

The renowned physicist Richard Feynman first pointed out many years ago that chemical reactions are fundamentally quantum mechanical in nature and that a quantum computer would be a natural means to simulate them.  Because of the complex nature of these reactions, it becomes intractable for a classical computer to completely simulate these reactions for any sizable molecule.   So chemists looking for a new reaction or catalyst will either end up using a simulation that approximates it or just use trial and error. In the meantime, there are several significant problems that could accrue a massive benefit, if only the right catalyst were found.   Literally, a one time calculation could change the world.  If the quantum computer self destroys after it tells you what the right catalyst is, it would still be worth it because the solution to some of these problems could be worth billions of dollars.

Examples of such problems include:

Another attractive aspect of these problems is that they may not require massively large quantum computers to perform these calculations.  While factoring a large number using Shor’s algorithm, may require massive machines that contain hundreds of thousands or millions of qubits, many of these computational chemistry calculations may be possible with machines that contain only a few hundred or a few thousand qubits.  We do expect quantum computers of these smaller sizes to be available within the next few years.

So it will be interesting to see what happens, but we do predict that a lot of companies will be putting significant effort into quantum computational chemistry in the coming years.

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