An impressionistic view of why quantum computers are needed for exact solutions of the electronic structures of large molecules: as basis sets (the information needed to describe the orbital states of each particle in the system) grow, the calculation time increases, exponentially in the case of classical computers (red) but only polynomially in the case of quantum computers (orange).
Researchers in the Department of Energy’s Lawrence Berkeley National Laboratory and the University of California at Berkeley have simulated the process by which a quantum computer could calculate to high precision an important basic property of two small molecules. Simulated quantum calculations of the ground-state energies of water (H 2O) and lithium hydride (LiH) are the first of this kind ever done for specific molecules.
Alán Aspuru-Guzik, Anthony Dutoi, Peter Love, and Martin Head-Gordon report on their work in the 9 September issue of the journal Science. Head-Gordon is a staff scientist in Berkeley Lab’s Chemical Sciences Division and a professor of chemistry at UC Berkeley; Aspuru-Guzik is a postdoctoral fellow and Dutoi a graduate student in the Head-Gordon group. Love is a senior applications scientist on the staff of D-Wave Systems, Inc. in Vancouver, B.C.
The researchers developed a quantum-computational algorithm and ran it on a classical computer to demonstrate that quantum computers comprised of only tens or a few hundreds of quantum bits (qubits) could calculate significant information about real molecular systems to high accuracy. Thus a relatively small quantum computer could surpass the most powerful quantum-chemistry calculations possible with today’s classical supercomputers.
Paul Preuss | EurekAlert!
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