Sim-trhepd-rheed – Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)

Abstract

The present paper reports sim-trhepd-rheed (STR), an open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED) experiments which are used for atom-scale surface structure determination of a material. Diffraction data obtained by these experiments are analyzed by comparison with numerical simulations. The STR simulator is used for the analysis of experimental diffraction data by simulating the rocking curve from a given trial surface structure by solving the partial differential equation of the dynamical quantum diffraction theory for positron or electron wavefunctions. Using the obtained surface structure, electronic structure, and other physical quantities can be evaluated through first-principles calculations. For this purpose, a utility software was also developed in order to realize a first principles calculation with the Quantum ESPRESSO suite. Program summaryProgram title: sim-trhepd-rheedCPC Library link to program files:https://doi.org/10.17632/89vpfvp84k.1Developer's repository link:https://github.com/sim-trhepd-rheed/sim-trhepd-rheed/Code Ocean capsule:https://codeocean.com/capsule/2323181Licensing provisions: GNU General Public License v3.0Programming language: Fortran 90, Python 3External routines/libraries: BLAS library, LAPACK libraryNature of problem: Partial differential equation in dynamical quantum diffraction theory.Solution method: Numerical solution by the multi-slice method for the partial differential equation.