论文标题
用于分子中精确激光驱动的电子动力学的量子计算算法
A Quantum-compute Algorithm for Exact Laser-driven Electron Dynamics in Molecules
论文作者
论文摘要
在这项工作中，我们研究了已知的量子计算算法对于耐故障量子计算的能力，以模拟小分子（例如氢化锂）中激光驱动的电子动力学。这些计算在量子计算机模拟器上执行。将结果与时间有关的完整配置相互作用方法（TD-FCI）进行比较。使用Jordan-Wigner Transformation和Trotter乘积公式密切复制实际的波数据包传播。另外，使用Hadamard测试计算时间相关的偶极矩作为时间依赖期望值的一个示例。为了在动力学中加入非热门操作员，采用与量子假想时间演化（QITE）算法的类似方法将传播器转化为量子门。因此，可以准确模拟氢分子在复杂吸收电位的影响下的电离。所有量子计算机算法都在多项式上使用比例，而不是指数级作为TD-FCI，因此在将来对越来越大的分子系统的电子动力学的理解方面具有实质性进展。
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are executed on a quantum-computer simulator. Results are compared with the time-dependent full configuration interaction method (TD-FCI). The actual wave packet propagation is closely reproduced using the Jordan-Wigner transformation and the Trotter product formula. In addition, the time-dependent dipole moment, as an example of a time-dependent expectation value, is calculated using the Hadamard test. In order to include non-Hermitian operators in the dynamics, a similar approach to the quantum imaginary time evolution (QITE) algorithm is employed to translate the propagator into quantum gates. Thus, ionization of a hydrogen molecule under the influence of a complex absorbing potential can be simulated accurately. All quantum computer algorithms used scale polynomially rather than exponentially as TD-FCI and therefore hold promise for substantial progress in the understanding of electron dynamics of increasingly large molecular systems in the future.
