Related papers: Building Surrogate Models of Nuclear Density Funct…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

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…

Fission resulting from collision of atomic nuclei is systematically investigated based on time-dependent density functional calculations. Time-dependent density functional theory (TDDFT) is a framework, which enables us to treat quantum…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

How does subatomic matter organize itself? Neutron stars are cosmic laboratories uniquely poised to answer this fundamental question that lies at the heart of nuclear science. Newly commissioned rare isotope facilities, telescopes operating…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

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…

The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…

We present a theoretical framework to quantify statistical uncertainties in covariant density functional theory (CDFT) for both nuclear matter and finite nuclei, based on a relativistic point-coupling energy density functional (EDF). By…

At present there are two vastly different ab initio approaches to the description of the the many-body dynamics: the Density Functional Theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…

Electromagnetic interactions serve as essential probes for studying and testing our understanding of the atomic nucleus, as they reveal emergent properties across the nuclear chart. We analyse their corresponding observables, which relate…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…