Related papers: Time-dependent Density Functional calculation of e…

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…

Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…

We consider elastic reflection and transmission of electrons by a disordered system characterized by a $2N\!\times\!2N$ scattering matrix $S$. Expressing $S$ in terms of the $N$ radial parameters and of the four $N\!\times\!N$ unitary…

We develop a self-consistent first-principle method based on the density functional theory. Physical quantities, such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method…

Based on the time-dependent density-functional theory, we have derived a rigorous formula for the stopping power of an {\it interacting} electron gas for ions in the limit of low projectile velocities. If dynamical correlation between…

We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…

Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…

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…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

The variation with energy of the total cross section for elastic electron scattering from atoms of several elements is caused primarily by shape resonances corresponding to the formation of temporary negative ions. It is shown that such…

Consider a semiclassical Hamiltonian $H := h^{2} \Delta + V - E$ where $\Delta$ is the positive Laplacian on $\mathbb{R}^{d}$, $V \in C^{\infty}_{0}(\mathbb{R}^{d})$ and $E > 0$ is an energy level. We prove that under an appropriate…

Electron-beam propagation experiments have been used to determine the energy and angle dependence of electron-electron (ee) scattering a two-dimensional electron gas (2DEG) in a very direct manner by a new spectroscopy method. The…

The H-scan approach is a matched filter methodology that aims to add information to the traditional ultrasound B-scan. The theory is based on the differences in the echoes produced by different classes of reflectors or scatterers. Matched…

An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…

Studies of cold atom collisions and few-body interactions often require the energy dependence of the scattering phase shift, which is usually expressed in terms of an effective-range expansion. We use accurate coupled-channel calculations…

We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…

The soft diffraction phenomena in the elastic proton-proton scattering are reviewed from the viewpoint of experiments at the LHC (TOTEM and ATLAS collaboration). In the framework of the High Energy Generalized Structure (HEGS) model the…

Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…