Related papers: Parameterized optimized effective potential for th…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
This paper defines the beta function and other linear orbit parameters using the exact equations of motion. The orbit functions are redefined using the exact equations. Expressions are found for the transfer matrix and the emittances.…
Based on a parametric point-wise decomposition, a kind of isospectral deformation, of the exact one-particle probability density of an externally confined, analytically solvable interacting two-particle model system we introduce the…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The electronic structure of the ground and some excited states of neutral atoms with the nuclear charge numbers $1\leq Z \leq 10$ and their single positive ions are investigated by means of our 2D mesh Hartree-Fock method for strong…
Extracting molecular properties from a wave function can be done through the linear response (LR) formalism or, equivalently, the equation of motion (EOM) formalism. For a simple model system, He in a 6-31G basis, it is here shown that…
In this article, we derived a rigorous lower bound on the ground-state energy for a class of one-dimensional quantum systems in deformed space with minimal coordinate and momentum uncertainties, representing the absolute minimum energy that…
We study the localization and addressability of ultra cold atoms in a combined parabolic and periodic potential. Such a potential supports the existence of localized stationary states and we show that using a radio frequency field allows to…
We report results of ab initio calculation of the spin-rotational Hamiltonian parameters including P- and P,T-odd terms for the BaF molecule. The ground state wave function of BaF molecule is found with the help of the Relativistic…
In this paper we derive an expression for the dynamic electric polarizability of a particle bound by a double delta potential for frequencies below and above the absolute value of the particle's ground state energy. The derived expression…
The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…
We have implemented a three-dimensional finite element approach, based on tricubic polynomials in spherical coordinates, which solves the Schrodinger equation for scattering of a low energy electron from a molecule, approximating the…
We study the full distribution $P(E)$ of the ground-state energy of a single quantum particle in a potential $V(\boldsymbol{x}) = V_0(\boldsymbol{x}) + \sqrt{\epsilon} \, v_1(\boldsymbol{x})$, where $V_0(\boldsymbol{x})$ is a deterministic…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The finite basis optimized effective potential (OEP) method within density functional theory is examined as an ill-posed problem. It is shown that the generation of nonphysical potentials is a controllable manifestation of the use of…
We develop a formalism that allows the computation of the quantum effective potential of a scalar order parameter in a class of holographic theories at finite temperature and charge density. The effective potential is a valuable tool for…
A new three parameter formula is proposed for ground-state bands in even-even soft rotors or called transitional nuclei. The new formula blends those of very soft nuclei and well deformed nuclei. Especially, it is found in fact that the…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…