A Consistent Calculation of Atomic Energy Shell Corrections Strutinsky's Method in the Hartree-Fock-Roothaan Scheme

Mineva

et al. 2004

ABSTRACT:We performed self-consistent calculations of the oscillating part of the ground-state energy of atoms and cations from Be through Ca, using Strutinsky's shellcorrection method in the framework of the extended Kohn-Sham scheme. New "transition state" numbers in the Taylor series expansion of the ground-state energy are introduced, allowing the elimination of the second-order shell-correction term. We show that the application of this procedure yields practically identical results whether it is performed self-consistently or not, and even the first-order term of the shell-correction series gives a good approximation. Oscillations in the shell-correction energy of cations appear amplified with respect to those of the corresponding isoelectronic neutral atoms.

Section: Resultsmentioning

confidence: 78%

“…In order to investigate the degree of smearing of the energy we take the second discrete derivative of its smooth part, which is known to enhance the tiny irregularities of the function [24]. In Figure 5 we display the second-order finite differences of the functions Ẽ SC (Z), Ẽ non-SC (Z), and…”

Section: Resultsmentioning

confidence: 99%

Strutinsky's shell‐correction method in the extended Kohn–Sham scheme for the investigation of binding energies of atoms and cations in the ground state

Delchev

Mineva

et al. 2004

“…(27), one can express the density (r ជ) through Eq. (25). Then, varying the functional (30) for a fixed set {n i }, with respect to the orbitals, one arrives at the following set of variational equations:…”

Section: Splitting Of the Ground-state Energy In The Extended Ks Schemementioning

confidence: 99%

“…is the effective one-particle Hamiltonian, the fixed set of {n i } appearing in the variational problem through the density expression (25). In the following, we use the notation: {n i } iϭ1 ϱ ϵ (n 1 , n 2 , .…”

Section: Splitting Of the Ground-state Energy In The Extended Ks Schemementioning

confidence: 99%

See 1 more Smart Citation

Formulation of Strutinsky's method for atomic systems in the extended Kohn–Sham scheme

Delchev

Yotov

et al. 2002

Strutinsky's standard averaging method is formulated in the framework of the extended Kohn-Sham scheme and a two-step procedure permitting the application of the method is proposed. A Taylor-series expansion of the groundstate energy-function of the occupation numbers is derived, which involves the averaged energy as the leading term and shell corrections as smaller terms. Numerical applications for atoms and ions from Be through Ar are presented and discussed.

Derivation of shell effects and magic numbers in metal clusters by the application of Strutinsky's method to the Clemenger–Nilsson and q‐deformed 3‐D harmonic oscillator models

Bonatsos

Maruani

et al. 2002

Strutinsky's standard averaging method is applied to metal clusters described by two different potentials-Clemenger-Nilsson (CN) and q-deformed 3-D (Q3D) harmonic oscillator (HO). In addition, a new approximate fitting formula-of the liquid drop model type-is derived for the smooth part of the energy. The results obtained for the oscillating part of the energy (shell correction term) with the two cluster potentials through the two averaging methods are compared and discussed. It is found that with both CN and Q3D HO potentials the standard and approximate methods give similar results for clusters with a large number of particles, whereas for smaller clusters significant differences appear.