nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

We investigate the consequences of Fierz transformations acting upon the contact interactions for nucleon fields occurring in relativistic point coupling models in Hartree approximation, which yield the same models but in Hartree-Fock approximation instead. Identical nuclear ground state observables are calculated in the two approximations, but the magnitudes of the coupling constants are diffe...

The spherical Hartree-Fock approximation is applied to the ab initio no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies, one-body density distributions and occupation probabilities are compared with results from exact diagonalization in similar model spaces. We show that this mea...

We propose a mean field framework in which the charge and the parity symmetries of a single-particle state are broken. We break these symmetries to incorporate the correlation induced by the tensor force into a nuclear mean field model. We perform the chargeand the parity projections before variation and obtain a Hartree-Fock-like equation (chargeand parity-projected Hartree-Fock equation), whi...

Self consistently Hartree-Fock-Bogolyubov calculations have been performed with Skyrme functional SLY6 parameter set to study the ground-state properties of stable and unstable isotopes Ytterbium (Yb), Lutetium (Lu), Hafnium (Hf), Tantalum (Ta) Tungsten (W) nuclei. Binding energy, Quadrupole deformation Hexadecapole nuclei having Z=70-74, neutron number (N =100 - 112) rich (N=124 127) analysed ...

The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...

A modified version of the Møller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using up to third order terms improved results are obtained, even in the limit of loosely bound particles. The study of molecules and larger systems is seriously co...

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...

The phase diagram of the Schwinger model on the lattice with one and two degenerate flavours of Wilson fermions is investigated in the Hartree-Fock approximation. In case of a single flavour (not directly amenable to numerical simulation), the calculation indicates the existence of the parity violating phase at both weak and intermediate-to-strong couplings. In the broken phase, the Hartree-Foc...

The phase diagram of the Schwinger model on the lattice with one and two degenerate flavours of Wilson fermions is investigated in the Hartree-Fock approximation. In case of a single flavour (not directly amenable to numerical simulation), the calculation indicates the existence of the parity violating phase at both weak and intermediate-to-strong couplings. In the broken phase, the Hartree-Foc...