IonQ performs the first quantum computer simulation of the water molecule
IonQ announced that its quantum computer has achieved a critical milestone: simulating the water molecule with accuracy approaching what is needed for practical applications in the promising field of computational chemistry.
“These results demonstrate that IonQ’s technology has the precision and utility needed to achieve the potential of quantum computing,” said Christopher Monroe, IonQ’s Co-founder and Chief Executive Officer. “Make no mistake. This is a long journey, but we expect our devices to continually improve and eventually help answer some of the world’s most difficult problems.” Monroe also serves as the Bice Sechi-Zorn Professor of Physics at the University of Maryland.
Water is among the most complex molecules ever simulated on a quantum computer, and the IonQ system achieved a precision far higher than published simulations by other devices. A manuscript released on arXiv, describes how IonQ scientists calculated the energy of the water molecule in its lowest or natural state. The results from IonQ’s machine approached the precision a computer model would need to make an accurate chemical prediction, known as chemical accuracy.
To achieve this, IonQ developed a new, efficient approach that can be applied to the simulation of any molecule. Scientists believe this approach can accelerate the development of quantum computer applications to solve important problems in chemistry and pharmaceutical development that have been out of reach for even the most powerful supercomputers.
Quantum computers harness the unusual physics of very small particles—quantum mechanics—to solve problems beyond the capability of conventional devices. IonQ’s systems, introduced in December, are the first in the market that store information on individual atoms. They are more accurate and can perform more complex calculations than any quantum computer built to date.
Schematic representation of the trapped-ion QC
Computational chemistry as a discipline seeks to create accurate computer simulations of chemical systems as an alternative to performing expensive experiments. It is seen as a promising way to develop new pharmaceuticals, chemicals, and materials. These simulations require a precise figure for the energy of each molecule participating in a reaction, a value calculable in theory by considering all possible quantum interactions among the particles that constitute the molecule. For all but the most simple substances, the necessary calculations are difficult or impossible on even the largest conventional computers.
The preprint released describes how IonQ developed new methods that can get closer to the ground state energy of a molecule while using significantly fewer computing resources than the previous state of the art. These gains come from a new codesign process that exploited unique efficiencies in IonQ’s hardware.
“This same type of optimization could someday be translated to other types of problems, from logistics to financial modeling,” Monroe said. “Anyone who wants to be at the leading edge of computational chemistry or other hard optimization problems should see our results as a wakeup call, to start co-designing applications today to take advantage of the next generation of quantum computers.”