We investigate the existence of holomorphic Hartree–Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree–Fock solutions for H2 and H42+ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H4 and use them as a basis for Non-Orthogonal Configuration Interaction at a range of rectangu...

Recently, an O(3) type of effective action was presented for the quantum Hall ferromagnet, which accounts for bag formation observed in microscopic Hartree-Fock calculations. We apply this action in the soliton sector and compare with Hartree-Fock results. We find good agreement over the whole parameter range where skyrmions exist. The standard minimal O(3) model cannot explain the bag and has ...

the interaction of dppa which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of dppa .in this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. thetheoretical nmr shielding tensor of some imported atoms were also reported.

We have performed an assessment of the Hartree-Fock perturbative correction (HFPC) on a large and diverse set of molecules and reactions. Errors in both absolute and reaction energies with respect to converged secondary basis Hartree-Fock results are reported for a wide spectrum of primary/secondary basis set combinations. These results show that using an adequate primary basis, HFPC can accura...

The ground state properties of the nuclei are generally calculated using two different methods, namely Skyrme and Gogny force methods. We have nucleon densities Copper isotopes by Hartree-Fock-Skyrme (using Woods-Saxon Potential) (SHF-WS), Harmonic Oscillator (SHF-HO), Hartree-Fock-Bogolyubov-Skyrme (HFB-S) Hartree-Fock-Bogolyubov-Gogny (HFB-G) In first rms (root mean square) radii for both pro...

This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based on a global optimization method—the Generalized Simulated Annealing. The main characteristic of this methodology is that, at least in principle, it enables the mapping of the energy hypersurface as to guarantee the achievement of the absolute minimum. This method does not use expansions of the ene...

The Hartree-Fock equations describe atomic and molecular eletronic wave functions, based on the minimization of a functional of the energy. This can be formulated as a constrained global optimization problem involving nonconvex polynomials exhibiting many local minima. The traditional method of solving the Hartree-Fock problem does not provide a guarantee of global optimality and is very sensit...

The renormalization of a gapless Φ-derivable Hartree–Fock approximation to the O(N)-symmetric λφ theory is considered in the spontaneously broken phase. This kind of approach was proposed by three of us in a previous paper [1] in order to preserve all the desirable features of Φ-derivable DysonSchwinger resummation schemes (i.e., validity of conservation laws and thermodynamic consistency) whil...

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...