First-principles-derived effective mass approximation simulation method and system for accurate and efficient computational design of electronic structure and optical properties of quantum nanostructures

Abstract

The present concept relates to a first principle-derived effective mass approximation simulation technology for accurate and efficient computational simulation of an optical property of a quantum nanostructure including creating an effective mass approximation (EMA) parameter through first principle density functional theory (DFT) calculation for a model nanostructure corresponding to a simulation target quantum nanostructure, performing EMA calculation using the EMA parameter created through the DFT calculation, and acquiring the optical property of the quantum nanostructure based on an electronic structure generated through the EMA calculation.