Related papers: Unique Solutions to Hartree-Fock Equations for Clo…
Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states where electron density is transferred to the…
We analyze the ground state of the two--component gas of trapped ultracold fermionic atoms. We neglect the forces between atoms in the same hyperfine state (the same component). For the case when the forces between distinguishable atoms…
The numerical solution of the recently formulated number-projected Hartree-Fock-Bogoliubov equations is studied in an exactly soluble cranked-deformed shell model Hamiltonian. It is found that the solution of these number-projected…
The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem, is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been…
The hyperfine splitting of the ground state of H-, Li-, and B-like ions is investigated in details within the range of nuclear numbers Z = 7-28. The rigorous QED approach together with the large-scale configuration-interaction…
As the nuclear charge Z is continuously decreased an N-electron atom undergoes a binding-unbinding transition at some critical Z_c. We investigate whether the electrons remain bound when Z=Z_c and whether the radius of the system stays…
The hydrogen atom theory is developed for the de Sitter and anti de Sitter spaces on the basis of the Klein-Gordon-Fock wave equation in static coordinates. In both models, after separation of the variables, the problem is reduced to the…
The nuclear equation of state and incompressibility are studied in a model with correlations. We first consider a Hartree solution and then add one-particle-one hole (1p-1h) and two particle-two hole (2p-2h) admixtures into the wavefunction…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
We propose a simple three-body model of an atom in which one electron on a circular Rydberg orbit is treated as an independent particle and the remaining core electrons are collectively described as a single object. Within this model we…
Single atoms provide an ideal system for utilizing fundamental quantum functions. Their electrons have well-defined energy levels and spin properties. Even more importantly, for a given isotope -- say, $^{12}$C -- all the atoms are…
We present a model which describes the properties of odd-even nuclei with one nucleon more, or less, with respect to the magic number. In addition to the effects related to the unpaired nucleon, we consider those produced by the excitation…
A simple expression for a ground state energy for a two-electron atom is derived. For this, assumption based upon the Niels Bohr ''old'' quantum mechanics idea about electron correlation in a two-electron atom is exploited. Results are…
It was recently shown in self-consistent Hartree-Fock calculations that a harmonically trapped dilute gas of fermionic atoms with a repulsive two-body interaction exhibits a pronounced {\it super-shell} structure: the shell fillings due to…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
Based on a symmetry argument we systematically reveal Hartree-Fock broken-symmetry solutions of the one-dimensional two-band extended Peierls-Hubbard model, which covers various materials of interest such as halogen-bridged metal complexes…
We present calculations of ground state properties of spherical, doubly closed-shell nuclei from $^{16}$O to $^{208}$Pb employing the techniques of many-body perturbation theory using a separable density dependent monopole interaction. The…
In order to describe unbalanced ultracold fermionic quantum gases on optical lattices in a harmonic trap, we investigate an attractive ($U<0$) asymmetric ($t_\uparrow\neq t_\downarrow$) Hubbard model with a Zeeman-like magnetic field. In…
We study the Non-Hermitian quantum mechanics for the discrete system. This paper gives an exact analytic single-particle solution for an $N$-site tight-binding chain with two conjugated imaginary potentials $\pm i\gamma $ at two end sites,…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…