Related papers: Parameterized optimized effective potential for th…
We show that the finite-basis optimized effective potential (OEP) equations exhibit previously unknown singular behavior.Imposing continuity, we derive new well-behaved finite-basis-set OEP equations that determine OEP for any orbital and…
We have optimized the zero frequency first hyperpolarizability \beta of a one-dimensional piecewise linear potential well containing a single electron by adjusting the shape of that potential. With increasing numbers of parameters in the…
Exact analytical expressions for the matrix elements of the Uehling potential in a basis of explicitly correlated exponential wave functions are presented. The obtained formulas are then used to compute with an improved accuracy the vacuum…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
We consider two-dimensional zero-temperature systems of $N$ particles to which we associate an energy of the form $$ \mathcal{E}[V](X):=\sum_{1\le i<j\le N}V(|X(i)-X(j)|), $$ where $X(j)\in\mathbb R^2$ represents the position of the…
Matrix mechanics is developed to describe the bound state spectra in few- and many-electron atoms, ions and molecules. Our method is based on the matrix factorization of many-electron (or many-particle) Coulomb Hamiltonians which are…
We prove strong crystallization results in two dimensions for an energy that arises in the theory of block copolymers. The energy is defined on sets of points and their weights, or equivalently on the set of atomic measures. It consists of…
We calculate the zero point energy of a massive scalar field in the background of an infinitely thin spherical shell given by a potential of the delta function type. We use zeta functional regularization and express the regularized ground…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Problems consisting in finding the ground state of particles interacting with a given potential constrained to move on a particular geometry are surprisingly difficult. Explicit solutions have been found for small numbers of particles by…
Some typical overlap/potential energy integrals which occur in the use of extended Hylleraas-configuration interaction (E-Hy-CI) functions with Slater-type orbital (STO) basis for two-electron atomic structure calculations, have been…
Slater-type orbitals (STOs) provide the physically correct description of atomic wavefunctions but have been largely replaced by Gaussian-type orbitals in computational chemistry due to the lack of closed-form multi-center integrals. We…
The polaron energy and the effective mass are calculated for an electron confined in a finite quantum well constructed of $GaAs/Al_x Ga_{1-x} As$ layers. To simplify the study we suggest a model in which parameters of a medium are averaged…
When polarized light is absorbed by an atom, the excited atomic system carries information about the initial polarization of light. For the light that carries an orbital angular momentum, or the twisted light, the polarization states are…
The first three electronically excited states in the alkaline-earth-metal atoms magnesium, calcium, and strontium comprise the (nsnp) triplet P^o_J (J=0,1,2) fine-structure manifold. All three states are metastable and are of interest for…
The problem of finding the exact energies and configurations for the Frenkel-Kontorova model consisting of particles in one dimension connected to their nearest-neighbors by springs and placed in a periodic potential consisting of segments…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
We present a large deviation analysis of a recently proposed probabilistic approach to the study of the ground-state properties of lattice quantum systems. The ground-state energy, as well as the correlation functions in the ground state,…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are…