We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...

We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and its most recent development. The framework is first derived for general Hohenberg–Kohn density functional theory it then presented in explicit forms thermal Hartree–Fock using matrix formalism, self-consistent charge tight-binding theory, non-linear relaxation models that can be designed optimized modern machine ...

nanopartmles have been used as an approach to improve the pharmacodynamic and phannacokinetie propertiesof various drues. amino acids have been considered to be useful to make such nano particles because ofthocompatithe and biodegradable characteristic. the quantum mechanical method that was chosen to analyze inethio hexa peptide nano ring]. the structure of some peptide nanorrigs as well as th...

we have studied the adsorption processes of h2 on the v (100) surface of vanadium using self consistent field theory.dissociative adsorptions of h2 are significantly favored compared to molecular adsorptions. there is a significant charge transfer from the first layer of the vanadium surface to the hydrogen atoms. three possible adsorption sites, top, bridge and center site, were considered in ...

The quantum hadrodynamics are studied by using non-perturbative renormalization group equations. Approximate discrete γ5-symmetry is studied. It is shown that the contributions of one-loop diagrams are important for effective potential. A relation between the local-potential approximation and the usual Hartree approximation is discussed. The local-potential approximation includes contribution o...

The self-energy of quarks is investigated for various models which are inspired by the Nambu–Jona-Lasinio (NJL) model. Including, beyond the HartreeFock approximation, terms up to second-order in the quark interaction, the real and imaginary parts of scalar and vector components of the self-energy are discussed. The second-order contributions depend on the energy and momentum of the quark under...

Using a mean field theory on the von Neumann lattice, we study compressible anisotropic states around ν = l+ 1/2 in the quantum Hall system. The Hartree-Fock energy of the UCDW are calculated self-consistently. In these states the unidirectional charge density wave (UCDW) seems to be the most plausible state. We show that the UCDW is regarded as a collection of the one-dimensional lattice fermi...

We discuss some recent results on the statistics of the Coulomb Blockade in disordered quantum dots containing spinless interacting fermions using the self-consistent Hartree-Fock approximation. We concentrate on the regime rs > ∼ 1, with finite dimensionless conductance g. We present significantly different results for the cases of a Coulomb and a nearest-neighbour bare interaction. We show th...

The persistent current in three-dimensional mesoscopic rings is investigated numerically. The model is tight-binding one with random site-energies and interaction between electrons. The self-consistent Hartree-Fock approximation is adopted for the interaction between electrons, and models with up to 6 × 6 × 20 sites are investigated. It is shown that the long-range Coulomb interaction enhances ...