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The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
A one-dimensional quantum wire of Fermions is considered and ground state properties are calculated in the high density regime within the extended quasiparticle picture and Born approximation. Expanding the two-particle Green functions…
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…
This paper is devoted to show a discrete adaptive finite element approximation result for the isotropic two-dimensional Griffith energy arising in fracture mechanics. The problem is addressed in the geometric measure theoretic framework of…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
Properties of strongly correlated two-dimensional (2D) electron systems in solids are studied on the assumption that these systems undergo a phase transition, called fermion condensation, whose characteristic feature is flattening of the…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
We present an eigenmode following method (EMF) that has been developed for the numerical scanning of the potential energy surface and the direct calculation of entropy and pre-exponential factors of Arrhenius-like transition rates in the…
An energy stable finite element scheme within arbitrary Lagrangian Eulerian (ALE) framework is derived for simulating the dynamics of millimetric droplets in contact with solid surfaces. Supporting surfaces considered may exhibit…
We study the extended Thomas-Fermi (ETF) density functional of the superfluid unitary Fermi gas. This functional includes a gradient term which is essential to describe accurately the surface effects of the system, in particular with a…
Finite-temperature, grand-canonical computations based on field theory are widely applied in areas including condensed matter physics, ultracold atomic gas systems, and lattice gauge theory. However, these calculations have computational…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
Over the past two decades, many studies in the Density Functional Theory context revealed new aspects and properties of strongly correlated superfluid quantum systems in numerous configurations that can be simulated in experiments. This was…
The statistical behavior of the eigenvalues of the sample covariance matrix (SCM) plays a key role in determining the performance of adaptive beamformers (ABF) in presence of noise. This paper presents a method to compute the approximate…
Uniform semiclassical approximations for the number and kinetic-energy densities are derived for many non-interacting fermions in one-dimensional potentials with two turning points. The resulting simple, closed-form expressions contain the…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
Nuclear density functional theory (DFT) is able to reproduce the saturation properties of nuclear matter, as well as properties of finite nuclei. Consequently, the DFT calculations are applicable to nuclei across a wide range of masses on…