Related papers: Exact exchange optimized effective potential and s…
We consider a system made up of N electrons interacting with a neutralizing positive background within a cubic box of volume V. After dividing the box into N (or N/2) cubic cells for the polarized (unpolarized) case, we average the creation…
Small-wavevector excitations in Coulomb-interacting systems can be decomposed into the high-energy collective longitudinal plasmon and the low-energy single-electron excitations. At the critical wavevector and corresponding frequency where…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or the…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
We present a detailed study of the coupling-constant-averaged exchange-correlation hole density at a jellium surface, which we obtain in the random-phase approximation (RPA) of many-body theory. We report contour plots of the exchange-only…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
We present the results of self-consistent calculations of the electronic shell and supershell structure for clusters having up to 6000 valence electrons. The ionic background is described in terms of a homogeneous jellium. The calculations…
We discuss and clarify a simple and accurate interpolation scheme for the spin-resolved electron static structure factor (and corresponding pair correlation function) of the 3D unpolarized homogeneous electron gas which, along with some…
Motion of a single electron in a disordered alloy and or interacting electrons systems such as magnetic materials, strongly correlated systems and superconductors is replaced by motion of that in an effective medium which is denoted by…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels.…