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IBM scientists have begun simulating molecules on a quantum computer, an advancement that could lead to great strides in the future of chemistry and materials science.

The team used a seven-qubit quantum processer to address the molecular structure problem for the largest molecule simulated on a quantum computer to date—beryllium hydride (BeH₂) and demonstrated a path of exploration for near-term quantum systems to enhance the understanding of complex chemical reactions that could lead to practical applications.

“Thanks to Nobel laureate Richard Feynman, if the public knows one thing about quantum, it knows that nature is quantum mechanical,” Dario Gil, vice president of AI research and IBM Q, IBM Research, said in a statement. “This is what our latest research is proving–we have the potential to use quantum computers to boost our knowledge of natural phenomena in the world.

“Over the next few years, we anticipate IBM Q systems’ capabilities to surpass what today’s conventional computers can do and start becoming a tool for experts in areas such as chemistry, biology, healthcare and materials science.”

The researchers used an algorithm that is efficient with a number of quantum operations necessary for the simulation. By using six qubits of a seven-qubit processor the researchers were able to measure BeH₂’s lowest energy state.

The algorithm is suited to the capability of the current available quantum devices, allowing for the extracting of the maximal quantum computational power to solve problems that grow exponentially more difficult for classical computers.

The IBM scientists had to scale towards investigating larger molecules that would traditionally be seen to be beyond the scope of classical computational methods.

The most powerful supercomputers cannot exactly simulate the interacting behavior of all the electrons contained in a simple chemical compound such as caffeine. However, the goal at IBM has been to wholly analyze molecules and chemical reactions, which could accelerate research and lead to the creation of novel materials, the development of more personalized drugs or the discovery of more efficient and sustainable energy sources.

“The IBM team carried out an impressive series of experiments that holds the record as the largest molecule ever simulated on a quantum computer,” Alán Aspuru-Guzik, professor of chemistry and chemical biology at Harvard University, said in a statement. “When quantum computers are able to carry out chemical simulations in a numerically exact way, most likely when we have error correction in place and a large number of logical qubits, the field will be disrupted.

“Exact predictions will result in molecular design that does not need calibration with experiment. This may lead to the discovery of new small-molecule drugs or organic materials.”

Researchers could potentially explore complex optimization routines found in transportation, logistics or financial services. The new technology may also eventually lead to advancements in machine learning and artificial intelligence, which relies on optimization algorithms.  

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