Simulated quantum computation of molecular energies
Simulated quantum computation of molecular energies
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DOI：
10.1126/science.1113479
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发表时间：
2005-09-09
期刊：
影响因子：
56.9
通讯作者：
Head-Gordon, M
中科院分区：
文献类型：
--
作者：
Aspuru-Guzik, A;Dutoi, AD;Head-Gordon, M
原子和分子能量的计算时间呈指数尺度，在经典计算机上的系统大小，但使用量子算法在多项式上进行了尺寸。我们证明，使用适度数量的量子位，可以将这种算法应用于化学兴趣问题。使用递归相位估计算法在量子计算机模拟器上进行了水和氢化锂分子基态能量的计算。递归算法将读数寄存器所需的量子位数量从约20到4。分子波函数的映射到量子位。描述并证明了用于制备良好近似地面波函数的绝热方法为拉伸氢分子进行了证明。量子位的数量与基本函数的数量线性缩放，并且所需的门数随量子位的数量增长。
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest using modest numbers of quantum bits. Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm. The recursive algorithm reduces the number of quantum bits required for the readout register from about 20 to 4. Mappings of the molecular wave function to the quantum bits are described. An adiabatic method for the preparation of a good approximate ground-state wave function is described and demonstrated for a stretched hydrogen molecule. The number of quantum bits required scales linearly with the number of basis functions, and the number of gates required grows polynomially with the number of quantum bits.