Experimental study of quantum simulation for quantum chemistry with a nuclear magnetic resonance simulator

Abstract

Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems.We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future. © 2012 The Royal Society.