A new real-space method for the simulation of scanning transmission electron microscope images

Speaker: Christian Doberstein (University of South Carolina)

I will present a new method for the simulation of annular dark field (ADF) images in scanning transmission electron microscopy (STEM). While the simulation of a conventional transmission electron microscopy (TEM) image requires solving the Schrödinger equation only very few times, simulating an ADF STEM image requires solving the Schrödinger equation several times for every pixel in the output image. This makes it a computationally challenging task and it is therefore important to find algorithms that reduce the computation time to a reasonably short duration.

One of the classical approaches to simulating a STEM image is the Multislice algorithm. In this algorithm, the specimen is first divided into thin slices perpendicular to the beam direction. Afterwards, solutions to the Schrödinger equation are computed by transmitting the probe wave function (i.e. the initial condition) slice by slice through the specimen for every probe position. Recently, a new algorithm termed PRISM has been developed to speed up the Multislice computations. This algorithm makes use of the linearity of the Schrödinger equation and propagates a small set of certain elementary wave functions through the specimen instead of the probe wave functions themselves. The probe wave functions are then approximated by linear combinations of these elementary wave functions, where the number of elementary functions may be much smaller than the number of probe wave functions. Although PRISM is a mathematically elegant way to reduce the number of Multislice computations, it can introduce large errors and require prohibitive amounts of computer memory. This is due to the choice of the elementary wave functions as Dirac deltas in Fourier space and the fact that they are highly nonlocal in real space coordinates.

These problems give rise to the idea of approximating the probe wave functions by a different set of "elementary wave functions" that are localized in real space coordinates. I will present an example for such a set of elementary wave functions and show that this makes it possible to keep the speedup of PRISM while avoiding the precision and memory issues. Additionally, I will show how the Multislice computations can be performed entirely in real space coordinates using the GPU, which should further speed up the computations.

Time: September 24, 2021 3:30pm-4:30pm
Location: Virtually via Zoom