Related papers: Depurated Inversion Method for Orbital-Specific Ex…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
We perform Hartree-Fock+BCS calculations for even-even nuclei with 2 <= Z <= 82 and N ranging from outside the proton drip line to the experimental frontier on the neutron-rich side. The ground state solutions are obtained for 737 nuclei,…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
A novel analytically solvable deformed Woods-Saxon potential is investigated by means of the Supersymmetric Quantum Mechanics. Hamiltonian hierarchy method and the shape invariance property are used in the calculations. The energy levels…
The controlled and reversible interconversion between the free-base and the doubly dehydrogenated form of a 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin molecule in an ordered array is demonstrated. This is achieved through voltage pulses by…
The present paper generalizes preceding papers of the author and opens a cycle of works concerning the general posing and solution in analytic form of the quantum-mechanical inverse scattering problem (for a given partial channel) in a…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
A systematic analysis of nuclear deformation is made for neutron-rich Ti, Cr, and Fe isotopes to explore the nuclear structure in the island of inversion near N = 40, where strong nuclear deformation is predicted. The nuclear ground states…
A microscopic and consistent description of both nuclear structure and reactions is instrumental to extend the predictivity of models calculating scattering observables. In particular, this is crucial in the case of exotic nuclei not yet…
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
We derive the photoionisation cross section in dipole approximation for many-electron atoms and ions for neutron star magnetic field strengths in the range of 10^7 to 10^9 T. Both bound and continuum states are treated in adiabatic…
Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inverse Kohn-Sham (KS) density functional…
Standard density functional approximations greatly over-estimate the static polarizability of longchain polymers, but Hartree-Fock or exact exchange calculations do not. Simple self-interaction corrected (SIC) approximations can be even…
Antiferromagnetic and charge ordered Hartree-Fock solutions of the one-band Hubbard model with on-site and nearest-neighbor Coulomb repulsions are exactly mapped onto an auxiliary local Kohn-Sham (KS) problem within a density-functional…
We present and compare three generically applicable signal processing methods for periodic orbit quantization via harmonic inversion of semiclassical recurrence functions. In a first step of each method, a band-limited decimated periodic…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
A construction of integrable hamiltonian systems associated with different graded realizations of untwisted loop algebras is proposed. Such systems have the form of Euler - Arnold equations on orbits of loop algebras. The proof of…
Using the Nikiforov Uvarov method, an application of the relativistic Duffin Kemmer Petiau equation in the presence of a deformed Hulthen potential is presented for spin zero particles. We derived the first order coupled differential radial…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…