Using computers based on the mind-boggling physics of the quantum world, researchers now hope to simulate reality on the molecular scale better than ever before.

Scientists want to simulate molecules on computers to better understand and improve how they might react – for instance, how a drug might behave in the human body. But attempts to simulate complex molecules using modern supercomputers fall short because increasing the number of atoms they have to analyze leads to an exponential spike in computation time.

"If you simulate anything larger than four or five atoms – for example, a chemical reaction, or even a moderately complex molecule – it becomes an intractable problem very quickly," said researcher James Whitfield, a quantum information chemist at Harvard University. At best, he explained, regular computers only can get a rough approximation of how these systems work.

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