Density functional theory (DFT) has emerged as a robust computational framework for analysing fluid systems at the molecular level, offering detailed insights into phase behaviour, interfacial ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

Magnesium clusters have emerged as a vital subject in nanomaterials research, offering a window into the unique properties that arise at the atomic scale. These clusters, aggregates of a few to ...

Time-dependent density-functional theory (TDDFT) is an extension of density functional theory (DFT) to time-dependent problems, and can be viewed as an alternative formulation of time-dependent ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

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 and ...