Related papers: Density Functional Theory based Electric Field Gra…

We calculate properties of the ground and excited states of nuclei in the nobelium region for proton and neutron numbers of 92 <= Z <= 104 and 144 <= N <= 156, respectively. We use three different energy-density-functional (EDF) approaches,…

In this first-of-its-kind survey conducted on heavy and deformed nuclei in the actinide region of the nuclear chart, we have charted nuclear ground state properties predicted by Fayans energy density functionals (EDFs), focusing in…

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…

Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…

The parameters of the UNEDF2 nuclear energy density functional (EDF) model were obtained in an optimization to experimental data consisting of nuclear binding energies, proton radii, odd-even mass staggering data, fission-isomer excitation…

Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…

A numerical tool for analysing spatially anisotropic electron populations in electron cyclotron resonance (ECR) plasmas has been developed, using a trial-and-error electron energy distribution function (EEDF) fitting method. The method has…

Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

Nuclear density functional theory (DFT) is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the…

We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Accurate prediction of muon hyperfine constants is useful for interpreting muon spin spectroscopy data, yet standard methods such as density functional theory (DFT) compute muon-electron pair density functions, and thus hyperfine constants,…

We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

The Electric Network Frequency (ENF) serves as a unique signature inherent to power distribution systems. Here, a novel approach for power grid classification is developed, leveraging ENF. Spectrograms are generated from audio and power…

The most accurate approach to determine the compressibility of nuclear matter remains the one based on microscopic Energy Density Functionals (EDFs). Recent analyses yield a value for nuclear incompressibility modulus $K_\sat=240\pm…