Related papers: Computing Heavy Elements
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…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
From the lightest Hydrogen isotopes up to the recently synthesized Oganesson (Z=118), it is estimated that as many as about 3000 atomic nuclei could exist in nature. Most of these nuclei are too short-lived to be occurring on Earth, but…
Reliable predictions of nuclear properties are needed as much to answer fundamental science questions as in applications such as reactor physics or data evaluation. Nuclear density functional theory is currently the only microscopic, global…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…
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…
The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
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 (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…
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…
We discuss some of the challenges that the DFT community faces in its quest for the truly universal energy density functional applicable over the entire nuclear chart.
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
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…
Relativistic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing a complete and accurate, global description of nuclear ground states and collective excitations. Guided by the medium…