Further explorations of Skyrme-Hartree-Fock-Bogoliubov mass formulas. VIII. Role of Coulomb exchange

2008 ◽  
Vol 77 (3) ◽  
Author(s):  
S. Goriely ◽  
J. M. Pearson
Keyword(s):  
Hartree Fock ◽  
Mass Formulas

Microscopic description of the fusion excitation function of 32,36S+90,94,96Zr

2020 ◽  
Vol 29 (07) ◽  
pp. 2050046
Author(s):  
M. Rashdan ◽  
T. A. Abdel-Karim
Keyword(s):  
Excitation Function ◽  
Excited States ◽  
Density Functional ◽  
Neutron Density ◽  
Energy Density Functional ◽  
Hartree Fock ◽  
Density Distributions ◽  
Text Interaction ◽  
Good Agreement

The fusion excitation function for the systems [Formula: see text]S+[Formula: see text]Zr is investigated using a microscopic internuclear potential derived from Skyrme energy density functional. The inputs in this approach are the proton and neutron density distributions of the interacting nuclei, which are derived from Skyrme–Hartree–Fock calculations. The SkM[Formula: see text] interaction is used in the calculation of the nuclear densities as well as the internuclear potential. The coupling to low lying inelastic excited states of target and projectile is considered. The role of the neutron transfer is discussed, where it is considered through the CCFULL model calculation. A good agreement with the experimental data is obtained without adjustable parameters.

From Atomic Orbitals to Molecular Orbitals and Chemical Bonds

2020 ◽  
pp. 150-187
Author(s):  
Jochen Autschbach
Keyword(s):  
Hydrogen Molecule ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Basis Set ◽  
Orbital Method ◽  
Chemical Bonds ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Generalized Matrix

It is shown how an aufbau principle for atoms arises from the Hartree-Fock (HF) treatment with increasing numbers of electrons. The Slater screening rules are introduced. The HF equations for general molecules are not separable in the spatial variables. This requires another approximation, such as the linear combination of atomic orbitals (LCAO) molecular orbital method. The orbitals of molecules are represented in a basis set of known functions, for example atomic orbital (AO)-like functions or plane waves. The HF equation then becomes a generalized matrix pseudo-eigenvalue problem. Solutions are obtained for the hydrogen molecule ion and H2 with a minimal AO basis. The Slater rule for 1s shells is rationalized via the optimal exponent in a minimal 1s basis. The nature of the chemical bond, and specifically the role of the kinetic energy in covalent bonding, are discussed in details with the example of the hydrogen molecule ion.

scholarly journals Comparison between the Thomas–Fermi and Hartree–Fock–Bogoliubov Methods in the Inner Crust of a Neutron Star: The Role of Pairing Correlations

Universe ◽  
2020 ◽  
Vol 6 (11) ◽  
pp. 206
Author(s):  
Matthew Shelley ◽  
Alessandro Pastore
Keyword(s):  
Neutron Star ◽  
Mean Field ◽  
Pairing Correlation ◽  
Field Methods ◽  
Density Region ◽  
Thomas Fermi ◽  
Hartree Fock ◽  
Pairing Correlations ◽  
Mean Field Methods

We investigated the role of a pairing correlation in the chemical composition of the inner crust of a neutron star with the extended Thomas–Fermi method, using the Strutinsky integral correction. We compare our results with the fully self-consistent Hartree–Fock–Bogoliubov approach, showing that the resulting discrepancy, apart from the very low density region, is compatible with the typical accuracy we can achieve with standard mean-field methods.

Further explorations of Skyrme–Hartree–Fock–Bogoliubov mass formulas. IV: Neutron-matter constraint

2005 ◽  
Vol 750 (2-4) ◽  
pp. 425-443 ◽  
Author(s):  
S. Goriely ◽  
M. Samyn ◽  
J.M. Pearson ◽  
M. Onsi
Keyword(s):  
Neutron Matter ◽  
Hartree Fock ◽  
Mass Formulas

scholarly journals THE GAMOW-TELLER RESPONSE IN DEFORMED NUCLEI

2006 ◽  
Vol 15 (07) ◽  
pp. 1397-1406 ◽  
Author(s):  
P. SARRIGUREN ◽  
R. ÁLVAREZ-RODRÍGUEZ ◽  
O. MORENO ◽  
E. MOYA DE GUERRA
Keyword(s):  
Nuclear Astrophysics ◽  
Double Beta Decay ◽  
Β Decay ◽  
Hartree Fock ◽  
Decay Properties ◽  
Medium Mass ◽  
Deformation Dependence ◽  
Gamow Teller ◽  
Strength Distributions

We study Gamow-Teller strength distributions within a QRPA approach performed on top of a deformed Skyrme-Hartree-Fock+BCS single particle basis with the inclusion of residual spin-isospin interactions in both particle-hole and particle-particle channels. We focus our attention in several problems of interest in Nuclear Structure and Nuclear Astrophysics, such as the β-decay properties of proton-rich medium-mass nuclei of astrophysical interest and the deformation dependence of the Gamow-Teller strength distributions in neutron deficient Pb isotopes. We also discuss the role of deformation in the two-neutrino double beta decay.

Nonadditive effects of polysubstitution in CH4 and CH3: a test of abinitio and semiempirical MO methods

1983 ◽  
Vol 61 (7) ◽  
pp. 1567-1572 ◽  
Author(s):  
N. Colin Baird
Keyword(s):  
Basis Set ◽  
Semiempirical Methods ◽  
Valence Shell ◽  
Bond Lengths ◽  
Hartree Fock ◽  
Nonadditive Effects ◽  
D Orbitals ◽  
Split Valence ◽  
Abinitio Calculations

The effects to the bond lengths and molecular energy of making multiple substitutions at the same carbon atom in methane and the methyl free radical are studied using various molecular orbital methods. All abinitio calculations were based upon the Hartree–Fock formalism (unrestricted in the case of free radicals) and employed the STO-3G (with d orbitals on chlorine), 3-21G, and 4-31G bases, the last both with and without a set of Gaussian d orbitals on the carbon. The semiempirical methods used were the MINDO/3 and MNDO methods of Dewar and co-workers; computations for polysubstituted ethanes by these two methods also arc reported. The abinito methods which use a split valence shell basis set account very well for the trends in bond lengths and heats of formation, at least when the polysubstituent is fluorine or hydroxyl. In contrast, the semiempirical calculations and the abinitio STO-3G results gave very poor results. Finally, the role of interactions between the AH bonds in a variety of hydrides AHn is illustrated using experimental energetics.

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