Dependence of the one-electron eigenvalues,εi, and the total energy,E, on theαparameter in the Hartree-Fock-Slater scheme for atoms

1980 ◽  
Vol 22 (4) ◽  
pp. 1375-1382 ◽  
Author(s):  
B. Rooney ◽  
T. J. Tseng ◽  
M. A. Whitehead
Keyword(s):  
2009 ◽  
Vol 08 (04) ◽  
pp. 597-602 ◽  
Author(s):  
I. I. GUSEINOV

The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETO α = 1,0,-1,-2,…) introduced by the author. Three-center overlap integrals of Ψα appearing in these relations are expressed through the two-center overlap integrals between Ψα-orbitals. The general formulae obtained for the charge densities are utilized for the evaluation of arbitrary multicenter–multielectron integrals occurring when the complete orthonormal sets of Ψα-ETO are used as basis functions in the Hartree–Fock–Roothaan and explicitly correlated methods. The relationships for charge densities and multicenter–multielectron integrals obtained are valid for the arbitrary quantum numbers, screening constants, and location of Ψα-orbitals.


2007 ◽  
Vol 4 (3) ◽  
pp. 393-396
Author(s):  
Baghdad Science Journal

The aim of this work is to evaluate the one- electron expectation value from the radial electronic density function D(r1) for different wave function for the 2S state of Be atom . The wave function used were published in 1960,1974and 1993, respectavily. Using Hartree-Fock wave function as a Slater determinant has used the partitioning technique for the analysis open shell system of Be (1s22s2) state, the analyze Be atom for six-pairs electronic wave function , tow of these are for intra-shells (K,L) and the rest for inter-shells(KL) . The results are obtained numerically by using computer programs (Mathcad).


2021 ◽  
Vol 502 (3) ◽  
pp. 3780-3799
Author(s):  
W Li ◽  
A M Amarsi ◽  
A Papoulia ◽  
J Ekman ◽  
P Jönsson

ABSTRACT Accurate atomic data are essential for opacity calculations and for abundance analyses of the Sun and other stars. The aim of this work is to provide accurate and extensive results of energy levels and transition data for C i–iv. The Multiconfiguration Dirac–Hartree–Fock and relativistic configuration interaction methods were used in this work. To improve the quality of the wavefunctions and reduce the relative differences between length and velocity forms for transition data involving high Rydberg states, alternative computational strategies were employed by imposing restrictions on the electron substitutions when constructing the orbital basis for each atom and ion. Transition data, for example, weighted oscillator strengths and transition probabilities, are given for radiative electric dipole (E1) transitions involving levels up to 1s22s22p6s for C i, up to 1s22s27f for C ii, up to 1s22s7f for C iii, and up to 1s28g for C iv. Using the difference between the transition rates in length and velocity gauges as an internal validation, the average uncertainties of all presented E1 transitions are estimated to be 8.05 per cent, 7.20 per cent, 1.77 per cent, and 0.28 per cent, respectively, for C i–iv. Extensive comparisons with available experimental and theoretical results are performed and good agreement is observed for most of the transitions. In addition, the C i data were employed in a re-analysis of the solar carbon abundance. The new transition data give a line-by-line dispersion similar to the one obtained when using transition data that are typically used in stellar spectroscopic applications today.


2018 ◽  
Vol 18 (06) ◽  
pp. 1850082 ◽  
Author(s):  
Lidija Z. Rehlicki ◽  
Marko B. Janev ◽  
Branislava N. Novaković ◽  
Teodor M. Atanacković

In this paper, we analyze the nonlinear equilibrium equation corresponding to the two-parameter bifurcation problem arising in the stability analysis of an elastic simply supported beam on the Winkler type elastic foundation for the case when bimodal buckling occurs. We perform the bifurcation analysis of the nonlinear problem, by using Lyapunov–Schmidt reduction, thus obtaining the number of the nontrivial solutions to the nonlinear problem and qualitatively characterizing the solution patterns. We also give the formulation of the problem and bifurcation analysis from the total energy viewpoint and determine the energy of each bifurcating solution. We assert that the solution with the smallest energy is the one that will be observed in the post-critical state. For specific choice of parameters, the bifurcating solution in the form of the second buckling mode has the smallest total energy. The numerical results illustrating the theory are also provided.


2018 ◽  
Vol 15 (08) ◽  
pp. 1850135 ◽  
Author(s):  
Fassari Silvestro ◽  
Rinaldi Fabio ◽  
Viaggiu Stefano

In this paper, we exploit the technique used in [Albeverio and Nizhnik, On the number of negative eigenvalues of one-dimensional Schrödinger operator with point interactions, Lett. Math. Phys. 65 (2003) 27; Albeverio, Gesztesy, Hoegh-Krohn and Holden, Solvable Models in Quantum Mechanics (second edition with an appendix by P. Exner, AMS Chelsea Series 2004); Albeverio and Kurasov, Singular Perturbations of Differential Operators: Solvable Type Operators (Cambridge University Press, 2000); Fassari and Rinaldi, On the spectrum of the Schrödinger–Hamiltonian with a particular configuration of three one-dimensional point interactions, Rep. Math. Phys. 3 (2009) 367; Fassari and Rinaldi, On the spectrum of the Schrödinger–Hamiltonian of the one-dimensional harmonic oscillator perturbed by two identical attractive point interactions, Rep. Math. Phys. 3 (2012) 353; Albeverio, Fassari and Rinaldi, The Hamiltonian of the harmonic oscillator with an attractive-interaction centered at the origin as approximated by the one with a triple of attractive-interactions, J. Phys. A: Math. Theor. 49 (2016) 025302; Albeverio, Fassari and Rinaldi, Spectral properties of a symmetric three-dimensional quantum dot with a pair of identical attractive [Formula: see text]-impurities symmetrically situated around the origin II, Nanosyst. Phys. Chem. Math. 7(5) (2016) 803; Albeverio, Fassari and Rinaldi, Spectral properties of a symmetric three-dimensional quantum dot with a pair of identical attractive [Formula: see text]-impurities symmetrically situated around the origin, Nanosyst. Phys. Chem. Math. 7(2) (2016) 268] to deal with delta interactions in a rigorous way in a curved spacetime represented by a cosmic string along the [Formula: see text] axis. This mathematical machinery is applied in order to study the discrete spectrum of a point-mass particle confined in an infinitely long cylinder with a conical defect on the [Formula: see text] axis and perturbed by two identical attractive delta interactions symmetrically situated around the origin. We derive a suitable approximate formula for the total energy. As a consequence, we found the existence of a mixing of states with positive or zero energy with the ones with negative energy (bound states). This mixture depends on the radius [Formula: see text] of the trapping cylinder. The number of quantum bound states is an increasing function of the radius [Formula: see text]. It is also interesting to note the presence of states with zero total energy (quasi free states). Apart from the gravitational background, the model presented in this paper is of interest in the context of nanophysics and graphene modeling. In particular, the graphene with double layer in this framework, with the double layer given by the aforementioned delta interactions and the string on the [Formula: see text]-axis modeling topological defects connecting the two layers. As a consequence of these setups, we obtain the usual mixture of positive and negative bound states present in the graphene literature.


2019 ◽  
Vol 14 ◽  
pp. 191
Author(s):  
K. Ch. Chatzisavvas ◽  
Ch. C. Moustakidis ◽  
C. P. Panos

The universal property for the information entropy S = a + h In Ζ is verified for atoms using a systematic study with Roothaan-Hartree-Fock (RHF) wave functions with atomic number Ζ — 2 — 54. The above relation was proposed previously for atoms, nuclei, atomic clusters and correlated atoms in a trap. Kullback-Leibler relative entropy Κ and Jensen-Shannon divergence J are employed to compare RHF with Thomas-Fermi (TF) density of atoms as well as another phenomenological density obtained by Sagar et al. Two-body density distributions in position- and momentum-space are used to calculate and compare the corresponding information entropies for correlated and uncorrelated nuclei and bosonic systems (correlated atoms in a trap). It is seen that short-range correlations (SRC) increase the values of S. One-body information entropy entropy S\ is compared with two-body information entropy and a conjecture is made for TV-body information entropy SN- The entropy Κ and the divergence J are also used to evaluate the information distance between correlated and uncorrelated densities both at the one- and the two-body levels for nuclei and trapped Bose gases.


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