Related papers: The interaction-strength interpolation method for …
The basic formal and numerical aspects of different degree interpolated moving least-squares (IMLS) methods are studied using sixteen different combinations of coordinate system for fitting and weight functions. For the application we use…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear…
We investigate the role of the interparticle-interaction strength in the distribution of two species of atoms inside a condensate. We focus upon the study of systems for which the minima of the trapping potentials for the species are…
We introduce a novel coupling potential for the scattering of deformed light heavy-ion reactions. This new approach is based on replacing the usual first-derivative coupling potential by a new, second derivative coupling potential in the…
Ab initio formulations of the interlayer exchange coupling (IEC) between two, in general non-collinearly aligned magnetic slabs embedded in a non-magnetic spacer are reviewed whereby both the spacer and the magnetic slabs as well as their…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
We consider a recently introduced generalization of the Ising model in which individual spin strength can vary. The model is intended for analysis of ordering in systems comprising agents which, although matching in their binarity (i.e.,…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
Very recently the Wood-Saxon (WS) type interaction in the single-folding potential approach are constructed to simulate the $ \phi{\text -}\alpha $ potentials. One set of the $ \phi{\text -}\alpha $ potentials are based on the first…
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…