Technical Terms Density Functional Theory (DFT): A computational method linking the microscopic density distribution of particles in a fluid with its macroscopic thermodynamic properties.

Density Functional Theory (DFT) in materials science is a pivotal quantum mechanical method for studying the electronic structures of atoms, molecules, and condensed phases with unmatched precision ...

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications Article Open access 04 May 2023 ...

The article introduces the history of Density Functional Theory (DFT)—the Hohenberg–Kohn theorem and the Kohn–Sham equations, followed by the applications and developments in physics community as well ...

The new theory generalizes the classical density functional theory, which only applies to many-particle systems in thermal equilibrium.

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

The researchers employed density functional theory (DFT) within the WIEN2k code and the full-potential linearized augmented-plane wave (FP-LAPW) approach to study the structural, electronic, and ...