Development of an automation platform for atomistic nanodevice simulations

Abstract

We will report on the progress of our effort to build a Python-based atomic-scale modeling and simulation platform and its application to research topics. The project aims to provide an environment that contains the functionality of file input/output, manipulation/modeling, interfaces for structure visualization and simulation codes, and database for simulation results. Its advantages include the possibility of easily (1) adopting available Python libraries such as NumPy and matplotlib, (2) conducting all the modeling/visulalization/simulation/analysis within the Python shell (in the style of commercial software), (3) constructing utility scripts for various modeling/simulation/analysis tasks. Espectially, we automated the procedure of electron and phonon quantum transport that can help users conduct various simulation researches.