Department of Chemistry and Centre for Insoluble Protein Structures (inSPIN), Interdisciplinary Nanoscience Centre (iNANO), University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark.
J Chem Phys. 2010 Feb 28;132(8):084107. doi: 10.1063/1.3328783.
The past decade has demonstrated increasing interests in using optimal control based methods within coherent quantum controllable systems. The versatility of such methods has been demonstrated with particular elegance within nuclear magnetic resonance (NMR) where natural separation between coherent and dissipative spin dynamics processes has enabled coherent quantum control over long periods of time to shape the experiment to almost ideal adoption to the spin system and external manipulations. This has led to new design principles as well as powerful new experimental methods within magnetic resonance imaging, liquid-state and solid-state NMR spectroscopy. For this development to continue and expand, it is crucially important to constantly improve the underlying numerical algorithms to provide numerical solutions which are optimally compatible with implementation on current instrumentation and at same time are numerically stable and offer fast monotonic convergence toward the target. Addressing such aims, we here present a smoothing monotonically convergent algorithm for pulse sequence design in magnetic resonance which with improved optimization stability lead to smooth pulse sequence easier to implement experimentally and potentially understand within the analytical framework of modern NMR spectroscopy.
过去十年表明,人们越来越感兴趣地将基于最优控制的方法应用于相干量子可控系统中。这些方法的多功能性在核磁共振(NMR)中得到了特别优雅的展示,其中相干和耗散自旋动力学过程之间的自然分离使得能够在很长一段时间内对自旋系统进行相干量子控制,并对实验进行几乎理想的调整以适应外部操作。这导致了磁共振成像、液体和固态 NMR 光谱学领域新的设计原则和强大的新实验方法。为了使这种发展继续和扩大,不断改进底层数值算法以提供与当前仪器的最佳兼容性的数值解是至关重要的,同时,数值稳定性和快速单调收敛性也是至关重要的。为了实现这一目标,我们在这里提出了一种用于磁共振脉冲序列设计的平滑单调收敛算法,该算法通过改进优化稳定性,得到了更易于实验实现的平滑脉冲序列,并有可能在现代 NMR 光谱学的分析框架内得到理解。