نتایج جستجو برای: fock calculations

تعداد نتایج: 118198  

1998
H. Huber M. K. Weigel

It is shown that the modern equations of state for neutron star matter based on microscopic calculations of symmetric and asymmetric nuclear matter are compatible with the lower bound on the maximum neutron-star mass for a certain range of hyperon coupling constants, which are constrained by the binding energies of hyperons in symmetric nuclear matter. The hyperons are included by means of the ...

Journal: :Physical review. B, Condensed matter 1996
Hanna MacDonald

We investigate spontaneous interlayer phase coherence and the occurrence of the quantum Hall effect in triple-layer electron systems. Our work is based on a simple tight-binding model that greatly facilitates calculations and whose accuracy is verified by comparison with recent experiments. By calculating the ground state in an unrestricted Hartree-Fock approximation and the collective-mode spe...

2002
Kai Neerg̊ard

In a schematic model with equidistant fourfold degenerate single-nucleon levels, an isovector pairing force acting only on pairs with time-reversed orbits and spins, and a symmetry force, the RPA correlation energy rises almost linearly with the isospin T , thus producing a Wigner term in accordance with the empirical proportionality of the symmetry energy to T (T + 1). Nearly symmetric nuclei ...

2008
Martin Albrecht Alok Shukla Michael Dolg Peter Fulde Hermann Stoll

An ab initio Wannier-function-based approach to electronic groundstate calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock groundstate energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it i...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه سیستان و بلوچستان 1390

abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...

1996
A. N. Antonov

E ective NN -interaction strength V 0 averaged along the trajectory of the incident nucleon, for the rst NN collision, is obtained with respect to both the nuclear density and the rst NN -collision probability. Good agreement is found between the average strengths obtained with the Hartree-Fock potential plus the dispersive component and by using the parametrization based on the Brueckner-Hartr...

1998
Alok Shukla Peter Fulde Hermann Stoll

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice constants and bulk moduli of the aforementioned systems are determined at the Hartree-Fock level, and the corresponding values are shown to be in excellent agree...

Journal: :Computer Physics Communications 2005
K. Bennaceur J. Dobaczewski

We describe the first version (v1.00) of the code hfbrad which solves the SkyrmeHartree-Fock or Skyrme-Hartree-Fock-Bogolyubov equations in the coordinate representation within the spherical symmetry. A realistic representation of the quasiparticle wave functions on the space lattice allows for performing calculations up to the particle drip lines. Zero-range density-dependent interactions are ...

Journal: :The Journal of chemical physics 2005
Juan I Melo Martín C Ruiz de Azúa Juan E Peralta Gustavo E Scuseria

We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination with a generalized Kohn-Sham code that includes the spin-orbit interaction self-consistently and w...

Journal: :Physical review. C, Nuclear physics 1995
Shi Chen Ma

The self-energy of the Dirac Brueckner-Hartree-Fock calculation in nuclear matter is parametrized by introducing density-dependent coupling constants of isoscalar mesons in the relativistic Hartree-Fock (RHF) approach where isoscalar meson σ , ω and isovector meson π , ρ contributions are included. The RHF calculations with density dependent coupling constants obtained in this way not only repr...

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