Hefei National Laboratory for Physical Sciences at Microscale, and Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Philos Trans A Math Phys Eng Sci. 2012 Oct 13;370(1976):4734-47. doi: 10.1098/rsta.2011.0360.
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.
量子计算机已被证明能够在多项式时间内有效地模拟量子系统。随着系统规模的扩大，经典计算机在处理量子化学问题，如静态分子能量计算和动态化学反应模拟方面变得非常棘手。因此，量子模拟是解决量子化学问题的一种可行且有效的方法。基于核磁共振系统，已经进行了计算氢分子能量和一维化学异构化反应动力学的原理验证实验。我们得出结论，在不久的将来，量子模拟将超越经典计算机在量子化学方面的应用。
