ToTEM, a multislice-based image simulation software is developed for transmission electron microscope (TEM). This software implements the following major features: (i) capability of assigning three-dimensional potentials of atom into multiple slices and precise introduction of phase shift caused by the sub-pixel atomic position, (ii) employing CUDA coding and graphical processing units (GPU) with multithreading parallel algorithm based on the powerful batch (inverse) fast Fourier transform (FFT), which is especially beneficial for image simulation of scanning transmission electron microscopy (STEM) or (integrated) differential phase contrast (I)DPC, (iii) design for efficiently generating large batch of data set of high-resolution transmission electron microscopy (HRTEM) images. Image simulation acceleration for STEM has been verified by simulating a large-scale SrTiO₃. Additionally, iDPC image of MFI-type zeolites with xylene molecules encapsulated in straight channels demonstrates the advantage of iDPC in detecting light molecules.

中文翻译：

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ToTEM：用于快速 TEM 图像模拟的软件

ToTEM 是一种用于透射电子显微镜 (TEM) 的基于多层的图像模拟软件。该软件实现了以下主要功能：（i）能够将原子的三维电位分配到多个切片中，并精确引入由亚像素原子位置引起的相移，（ii）采用 CUDA 编码和图形处理单元（GPU ) 采用基于强大的批量（逆）快速傅里叶变换 (FFT) 的多线程并行算法，这对于扫描透射电子显微镜 (STEM) 或（集成）微分相差 (I)DPC 的图像模拟特别有利，(iii)设计用于高效生成大量高分辨率透射电子显微镜 (HRTEM) 图像数据集。₃ . 此外，二甲苯分子封装在直通道中的 MFI 型沸石的 iDPC 图像展示了 iDPC 在检测轻分子方面的优势。