Understanding Density Functional Theory: A Comprehensive Guide Definition: Density Functional Theory (DFT) is a quantum mechanical modeling method used to investigate the electronic structure of ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

This article discusses the use of density functional theory (DFT) and machine learning (ML) to characterize and determine the optoelectronic properties of graphene.