压缩感知在原子系统模拟中的应用
Application of compressed sensing to the simulation of atomic systems
摘要：
压缩感知是一种方法，它允许在实验科学和工程中的许多应用中显著减少精确测量所需的样本数量。在这项工作中，我们表明，压缩感知也可以用来加快数值模拟。我们应用压缩传感从原子和分子系统的实时模拟中提取信息，包括电子和核动力学。我们发现，振动和光谱的计算的总传播时间，因此计算成本，可以减少约五倍。
英文摘要：
Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can also be used to speed up numerical simulations. We apply compressed sensing to extract information from the real-time simulation of atomic and molecular systems, including electronic and nuclear dynamics. We find that for the calculation of vibrational and optical spectra the total propagation time, and hence the computational cost, can be reduced by approximately a factor of five.
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