SHORYUKEN: An open-source software package for calculating nonlocal exchange interactions in nanowires

Abstract

We present the open-source software package, SHORYUKEN (Streamlined High-level Operations in Real-space to Yield, Understand, and Keep Exchange in Nanowires), for calculating nonlocal exchange interactions in nanowires with arbitrary geometries, sizes, doping densities, and compositions. In addition to enabling new calculations of nonlocal exchange, the SHORYUKEN software package is a significant enhancement of our previous HADOKEN code and includes new algorithmic improvements as well as an improved treatment of surface states for nanowires with intrinsic polarization. Our calculations show that the inclusion of nonlocal exchange can have significant effects on the eigenenergy spectrum, number of occupied states, and distribution of electrons within these nanosystems. The SHORYUKEN software package is the first open-source code for calculating nonlocal exchange to predict electron gas formation in nanowire systems with arbitrary cross-sectional geometries. Program summaryProgram Title: SHORYUKENCPC Library link to program files:https://doi.org/10.17632/f77p84pbcv.1Licensing provisions: GNU General Public License 3Programming language: MATLABNature of problem: The SHORYUKEN code calculates nonlocal exchange interactions of electrons in nanowires by solving modified nonlocal exchange and Poisson-like equations self-consistently on a finite element grid. The software package is capable of performing calculations for core-multishell nanowires with arbitrary cross-sectional shapes.Solution method: iterative solution of the Schrödinger-Poisson equations with nonlocal exchange using finite element methods and sparse matrix linear algebra