Density-functional theory is being applied to larger systems and new areas, and increasingly in biological applications. This discussion session will focus on the new opportunities and applications ...

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 ...

In density functional theory calculations, the Hubbard U parameter is introduced as a correction term to account for the on-site Coulomb interactions among electrons in localized d or f orbitals, ...

Kohn’s work established the theoretical underpinnings of density functional theory, which is widely used for computational studies in chemistry, physics, and materials science.

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

Density functional theory Density functional theory By far, the most popular method in quantum chemistry and material science is Density Functional Theory (DFT) because it combines modest cost with ...

Orbital-Free Density Functional Theory Publication Trend The graph below shows the total number of publications each year in Orbital-Free Density Functional Theory.

And the density functional theory will stray further from the path toward the exact functional if this approach to functional developments is not put in check.

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity ...

While density functional theory often describes ground state energetics to reasonable accuracy, it will often more qualitatively fail in its description of these excitations, and therefore ...