Related papers: Effective Static Approximation: A Fast and Reliabl…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Traditional state estimation (SE) methods that are based on nonlinear minimization of the sum of localized measurement error functionals are known to suffer from non-convergence and large residual errors. In this paper we propose an…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
In the last decades, the blossoming of experimental breakthroughs in the domain of electron energy loss spectroscopy (EELS) has triggered a variety of theoretical developments. Those have to deal with completely different situations, from…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Coherent elastic neutrino-nucleus scattering (CE$\nu$NS) stands out as a pivotal process for precision tests of the Standard Model electroweak sector, investigations of neutrino properties, and searches for new physics (NP). Recent…
Warm dense matter (WDM) is an exotic state on the border between condensed matter and dense plasmas. Important occurrences of WDM include dense astrophysical objects, matter in the core of our Earth, as well as matter produced in strong…
The consistency relations in large scale structure relate the lower-order correlation functions with their higher-order counterparts. They are direct outcome of the underlying symmetries of a dynamical system and can be tested using data…
Electron-electron (e-e) interactions assume a cardinal role in solid-state physics. Quantifying the e-e scattering length is hence critical. In this paper we show that the mesoscopic phenomenon of transverse magnetic focusing (TMF) in…
The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…
Low-loss electron energy loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) probes the valence electron density and relevant optoelectronic properties such as band gap energies and other band structure…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
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)…
Describing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations and lattice structure (SCLS) of such phases at a given…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
The rich information of electron energy-loss spectroscopy (EELS) comes from the complex inelastic scattering process whereby fast electrons transfer energy and momentum to atoms, exciting bound electrons from their ground states to higher…