Related papers: Evaluating the electron density model by applying …
The method for evaluation of inclusive electron scattering observables in the resonance region from the experimental data is presented. The computer codes in the web page allow user to evaluate inclusive electron scattering, virtual…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Interferometers play an increasingly important role for spatially resolved observations. If employed at full potential, interferometry can probe an enormous dynamic range in spatial scale. Interpretation of the observed visibilities…
Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…
Small-angle X-ray and neutron scattering are widely used to investigate soft matter and biophysical systems. The experimental errors are essential when assessing how well a hypothesized model fits the data. Likewise, they are important when…
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.…
Pulsar dynamic spectra exhibit high visibility fringes arising from interference between scattered radio waves. These fringes may be random or highly ordered patterns, depending on the nature of the scattering or refraction. Here we…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
In the framework of the density functional theory a new electronegativity formulation via the Feynman-Kleinert path integral formalism in the markovian limit is proposed. The computation of the electronic density follows, in terms of…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
The role of absorption in 3D electron diffraction is established through analytical theory, simulation, and dynamical refinement. A two-beam expression for the absorbed integrated intensity is derived, showing that for $t/\xi_g \ll 1$…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
We introduce the EMC algorithm for reconstructing a particle's 3D diffraction intensity from very many photon shot-noise limited 2D measurements, when the particle orientation in each measurement is unknown. The algorithm combines a…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
Reconstructing the electric field from the measured voltages in an antenna, unfolding the antenna response, comes with several problems. Due to the noisiness of the signal it is often necessary to disregard part of the bandwidth of the…
The second in a two-part series, this paper extends the 3rd-order Spectral Representation Method for simulation of ergodic multi-variate stochastic processes according to a prescribed cross power spectral density and cross bispectral…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…