Related papers: A Density Functional Theory Calculations-Based App…

We investigate the possibility of electrostatic potential saturation, which may lead to the phenomenon of effective charge saturation. The system under study is a uniformly charged infinite plane immersed in an arbitrary electrolyte made up…

In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…

We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predict the stability of various hypothetical structures. We…

Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…

The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock exchange. Unlike previous studies, our workflow optimizes…

Density functional theory is used to study binary colloidal fluids consisting of hard spheres and thin platelets in their bulk and near a planar hard wall. This system exhibits liquid-liquid coexistence of a phase that is rich in spheres…

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Based on previous work for the static problem, in this paper we first derive one form of dynamic finite-strain shell equations for incompressible hyperelastic materials that involve three shell constitutive relations. In order to single out…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…

We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

The recently proposed universal relations between the moments of the polydispersity distributions of a phase-separated weakly polydisperse system are analyzed in detail using the numerical results obtained by solving a simple density…

First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…

We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…