Related papers: Energy density in density functional theory: Appli…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
Designing an optimal energy system with large shares of renewable energy sources is computationally challenging. Considering greater spatial horizon and level of detail, during the design, exacerbates this challenge. This paper investigates…
Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
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)]…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
In the framework of the teleparallel equivalent of general relativity the energy density of asymptoticaly flat gravitational fields can be naturally and unambiguously defined. Upon integration of the energy density over the whole three…
In the study of quantum vacuum energy and the Casimir effect, it is desirable to model the conductor by a potential of the form $V(z)=z^\alpha$. This "soft wall" model was proposed so as to avoid the violation of the principle of virtual…
We calculate, in a class of Gauge invariant functionals, by variational methods, the difference of vacuum energy between two different backgrounds: Schwarzschild and Flat Space. We perform this evaluation in an Hamiltonian formulation of…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
A discrete-to-continuum analysis for free-boundary problems related to crystalline films deposited on substrates is performed by $\Gamma$-convergence. The discrete model here introduced is characterized by an energy with two contributions,…
We provide software with a graphical user interface to calculate the phenomenology of a wide class of dark energy models featuring multiple scalar fields. The user chooses a subclass of models and, if desired, initial conditions, or else a…
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…
The Energy Density Functional theory is one of the most used methods developed in nuclear structure. It is based on the assumption that the energy of the ground state is a functional only of the density profile. The method is extremely…
The nuclear $\alpha$ decay of heavy nuclei is investigated based on the nuclear energy density functional, which leads to the $\alpha$ potential inside the parent nucleus in terms of the proton and neutron density profiles of the daughter…
In this theoretical study, we have derived a simplified analytical expression for the binding energy per nucleon as a function of density and isospin asymmetry within the relativistic mean-field model. We have generated a new…
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…
From the beginning of the subject, calculations of quantum vacuum energies or Casimir energies have been plagued with two types of divergences: The total energy, which may be thought of as some sort of regularization of the zero-point…