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111,446
Hartree–Fock Studies
, 1998
"... Abstract. Within an ab–initio HF scheme, we use both Berry–phase calculations and supercell calculations in order to compute the dynamical charges for lattice dynamics and the electronic dielectric constant for KNbO3 and BaTiO3. Comparison with experimental data indicates that HF provides a descript ..."
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Abstract. Within an ab–initio HF scheme, we use both Berry–phase calculations and supercell calculations in order to compute the dynamical charges for lattice dynamics and the electronic dielectric constant for KNbO3 and BaTiO3. Comparison with experimental data indicates that HF provides a
HartreeFock Approximation and Entanglement
, 2008
"... The relation between the correlation energy and the entanglement is analytically constructed for the Moshinsky’s model of two coupled harmonic oscillators. It turns out that the two quantities are far to be proportional, even at very small couplings. A comparison is made also with the 2point Ising ..."
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The relation between the correlation energy and the entanglement is analytically constructed for the Moshinsky’s model of two coupled harmonic oscillators. It turns out that the two quantities are far to be proportional, even at very small couplings. A comparison is made also with the 2point Ising
HartreeFock Method by
, 2004
"... We propose a wavelet based multiresolution HartreeFock method suitable for quasi twodimensional extended systems. Intended applications are metallic slabs and excitons confined in quantum wells of semiconductor heterostructures. The method uses a periodic supercell approach, which allows for an in ..."
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We propose a wavelet based multiresolution HartreeFock method suitable for quasi twodimensional extended systems. Intended applications are metallic slabs and excitons confined in quantum wells of semiconductor heterostructures. The method uses a periodic supercell approach, which allows
The Ionization Conjecture in HartreeFock Theory
, 2000
"... We prove the ionization conjecture within the HartreeFock theory of atoms. More precisely, we prove that, if the nuclear charge is allowed to tend to infinity, the maximal negative ionization charge and the ionization energy of atoms nevertheless remain bounded. Moreover, we show that in Hartre ..."
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Cited by 16 (4 self)
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We prove the ionization conjecture within the HartreeFock theory of atoms. More precisely, we prove that, if the nuclear charge is allowed to tend to infinity, the maximal negative ionization charge and the ionization energy of atoms nevertheless remain bounded. Moreover, we show
s ∗compressibility of discrete HartreeFock equations
, 2008
"... The HartreeFock equations are widely accepted as the basic model of electronic structure calculation which serves as a canonical starting point for more sophisticated manyparticle methods. We have studied the s∗compressibility for Galerkin discretizations of the HartreeFock equations in wavelet ..."
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The HartreeFock equations are widely accepted as the basic model of electronic structure calculation which serves as a canonical starting point for more sophisticated manyparticle methods. We have studied the s∗compressibility for Galerkin discretizations of the HartreeFock equations
NN Correlations and Relativistic HartreeFock in Finite Nuclei
, 2008
"... Two different approximation schemes for the selfconsistent solution of the relativistic BruecknerHartreeFock equation for finite nuclei are discussed using realistic OneBosonExchange potentials. In a first scheme, the effects of correlations are deduced from a study of nuclear matter and parame ..."
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Two different approximation schemes for the selfconsistent solution of the relativistic BruecknerHartreeFock equation for finite nuclei are discussed using realistic OneBosonExchange potentials. In a first scheme, the effects of correlations are deduced from a study of nuclear matter
Fast and accurate molecular HartreeFock with a finiteelement multigrid method
, 2008
"... We present a multigrid scheme for the solution of finiteelement HartreeFock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the molecules LiH, BH, N2 and for the Be atom in our molecular gri ..."
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Cited by 1 (0 self)
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We present a multigrid scheme for the solution of finiteelement HartreeFock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the molecules LiH, BH, N2 and for the Be atom in our molecular
FINITEDIFFERENCE CALCULATIONS FOR ATOMS AND DIATOMIC MOLECULES IN STRONG MAGNETIC AND STATIC ELECTRIC
, 2000
"... Abstract. Fully numerical mesh solutions of 2D quantum equations of Schrödinger and HartreeFock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and molecules in strong external fields where neither t ..."
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the external field nor the internal interactions can be considered as a perturbation. The applications of the present approach include calculations of atoms and diatomic molecules in strong static electric and magnetic fields. For the latter we have carried out HartreeFock calculations for He, Li, C
Results 1  10
of
111,446