(EurekaAlert) Researchers from Osaka City University (OCU) in Japan, Dr. K. Sugisaki, Profs. K. Sato and T. Takui and coworkers have found a novel quantum algorithm enabling us to determine whether quantum chemical calculations performed on quantum computers give correct wave functions as exact solutions of Schroedinger Equation (SE) in a desired manner. These issues are intractable with any currently available supercomputers. Such a quantum algorithm contributes to the acceleration of implementing practical quantum computers.
SE is “First Principle” of non-relativistic quantum mechanics, whose solutions termed wave functions can afford any information of electrons within atoms and molecules, predicting their physicochemical properties and chemical reactions.
Now, the possible methodological implementation of “observables on quantum computers” such as calculating the spin quantum numbers of arbitrary wave functions, which is a crucial issue in quantum chemistry, has been established by the OCU research group.