Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
J Chem Phys. 2009 Dec 14;131(22):224102. doi: 10.1063/1.3266959.
Quantum computers, if available, could substantially accelerate quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could also be sped up using quantum computers. We provide a quantum algorithm for the numerical evaluation of molecular properties, whose time cost is a constant multiple of the time needed to compute the molecular energy, regardless of the size of the system. Molecular properties computed with the proposed approach could also be used for the optimization of molecular geometries or other properties. For that purpose, we discuss the benefits of quantum techniques for Newton's method and Householder methods. Finally, global minima for the proposed optimizations can be found using the quantum basin hopper algorithm, which offers an additional quadratic reduction in cost over classical multi-start techniques.
如果量子计算机可用，它们可以大大加速量子模拟。我们将这一结果扩展到表明，使用量子计算机也可以加速分子性质（能量导数）的计算。我们提供了一种用于分子性质数值评估的量子算法，其时间成本是计算分子能量所需时间的常数倍数，与系统的大小无关。使用所提出的方法计算的分子性质也可用于优化分子几何形状或其他性质。为此，我们讨论了量子技术对牛顿法和豪斯霍尔德法的好处。最后，可以使用量子盆地跳跃算法找到所提出优化的全局最小值，这相对于经典多起点技术提供了额外的二次成本降低。
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