MULTEM: A new multislice program to perform accurate and fast electron diffraction and imaging simulations using Graphics Processing Units with CUDA

I Lobato; D Van Dyck

doi:10.1016/j.ultramic.2015.04.016

MULTEM: A new multislice program to perform accurate and fast electron diffraction and imaging simulations using Graphics Processing Units with CUDA

Ultramicroscopy. 2015 Sep:156:9-17. doi: 10.1016/j.ultramic.2015.04.016. Epub 2015 Apr 28.

Authors

I Lobato¹, D Van Dyck²

Affiliations

¹ EMAT, University of Antwerp, Department of Physics, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. Electronic address: Ivan.Lobato@uantwerpen.be.
² EMAT, University of Antwerp, Department of Physics, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.

PMID: 25965576
DOI: 10.1016/j.ultramic.2015.04.016

Abstract

The main features and the GPU implementation of the MULTEM program are presented and described. This new program performs accurate and fast multislice simulations by including higher order expansion of the multislice solution of the high energy Schrödinger equation, the correct subslicing of the three-dimensional potential and top-bottom surfaces. The program implements different kinds of simulation for CTEM, STEM, ED, PED, CBED, ADF-TEM and ABF-HC with proper treatment of the spatial and temporal incoherences. The multislice approach described here treats the specimen as amorphous material which allows a straightforward implementation of the frozen phonon approximation. The generalized transmission function for each slice is calculated when is needed and then discarded. This allows us to perform large simulations that can include millions of atoms and keep the computer memory requirements to a reasonable level.

Keywords: Electron scattering factors; GPU; Multislice simulations; Phonons.