Related papers: Depurated Inversion Method for Orbital-Specific Ex…
Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they are needed. Spectral transformation techniques facilitate…
We present a rigorous derivation of the orbital magnetization for interacting electrons within the self-consistent Hartree-Fock approximation. Our method also allows us to derive formulas for the orbital magnetic susceptibility. The results…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
A new way for obtaining the bound-states for arbitrary non zero l-states of the rotating Morse potential is presented. We show that by making use of the inverse contour representation, which is based on a knowledge of the integral…
We have examined the performance of the analytic Hartree-Fock-Slater (HFS) method for various alpha (Slater's exchange parameter) values and empiricaly determined the optimal alpha value by minimizing the mean absolute error (MAE) in…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that…
The Laplace transform approach with convolution theorem is used to find the scattering phase shifts of a Mie-type potential. The normalized scattering wave functions are also studied. The bound state spectrum and the corresponding…
In the Hartree-Fock approximation the Pauli exclusion principle leads to a Schroedinger Eq. of an integro-differential form. We describe a new spectral noniterative method (S-IEM), previously developed for solving the Lippman-Schwinger…
The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of the modified Hartree-Fock equation which contains the kinetic…
We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…
The neutron and proton scattering with either deuteron or stable alpha particle can be modeled as a two particle system. In this paper, using Morse function as reference potential, inverse potentials have been computationally constructed…
Adjustment of the behavior of the potential energy of nuclear deformation, defined as the sum of the energies of lowest-lying occupied single-particle levels in a deformed finite potential with a pairing correction, is considered by taking…
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…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree-Fock method to demonstrate the importance of relaxation of the…
It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\left(\left[ \rho…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Radial phase shifts ($\delta(r)$), amplitude functions ($A(r)$), and exact wavefunctions ($u(r)$) for various uncoupled S, P, and D channels of neutron--proton scattering have been calculated using the Phase Function Method (PFM). In these…
Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…