Related papers: Energy density in density functional theory: Appli…
The quintessence dark energy potential is reconstructed in a model-independent way. Reconstruction relies on a Gaussian process and on available expansion-rate data. Specifically, 40-point values of $H(z)$ are used, consisting of a 30-point…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
The two dimensional one component plasma 2dOCP is a classical system consisting of $N$ identical particles with the same charge $q$ confined in a two dimensional surface with a neutralizing background. The Boltzmann factor at temperature…
We consider the electric and magnetic energy densities (or equivalently field fluctuations) in the space around a point-like field source in its ground state, after having subtracted the spatially uniform zero-point energy terms, and…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
We present a robust discretization of the Ericksen model of liquid crystals with variable degree of orientation coupled with colloidal effects and electric fields. The total energy consists of the Ericksen energy, a weak anchoring (or…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
In [Bonito et al., J. Comput. Phys. (2022)], a local discontinuous Galerkin method was proposed for approximating the large bending of prestrained plates, and in [Bonito et al., IMA J. Numer. Anal. (2023)] the numerical properties of this…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
In this work we combine density functional theory and quantum transport calculations to study the influence of atomic--scale defects on the work function and field emission characteristics of metal surfaces. We develop a general methodology…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
The vacuum energy density (Casimir energy) corresponding to a massless scalar quantum field living in different universes (mainly no-boundary ones), in several dimensions, is calculated. Hawking's zeta function regularization procedure…
Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…