Quantum algorithm for molecular properties and geometry optimization
Quantum algorithm for molecular properties and geometry optimization
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DOI：
10.1063/1.3266959
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发表时间：
2009-12-14
影响因子：
4.4
通讯作者：
Aspuru-Guzik, Alan
中科院分区：
文献类型：
--
作者：
Kassal, Ivan;Aspuru-Guzik, Alan
量子计算机（如果有）可以基本上加速量子模拟。我们扩展了此结果，以表明分子特性（能衍生物）的计算也可以使用量子计算机加速。我们为分子特性的数值评估提供了一种量子算法，其时间成本是计算分子能所需的时间的恒定倍数，无论系统的大小如何。用建议的方法计算的分子特性也可以用于优化分子几何形状或其他特性。为此，我们讨论了量子技术对牛顿方法和住户方法的好处。最后，可以使用Quantum Basin Hopper算法找到针对所提出的优化的全球最小值，该算法可在经典的多开始技术中额外降低成本。
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.