Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions

Strong short ranged positional correlations involving counterions can induce a net attractive force between negatively charged strands of DNA, and lead to the formation of ion pairs in dilute ionic solutions. But the long range of the Coulomb interactions impedes the development of a simple local picture. We address this general problem by mapping the properties of a nonuniform system with Coulomb interactions onto those of a simpler system with short ranged intermolecular interactions in an effective external field that accounts for the averaged effects of appropriately chosen long ranged and slowly varying components of the Coulomb interactions. The remaining short ranged components combine with the other molecular core interactions and strongly affect pair correlations in dense or strongly coupled systems. We show that pair correlation functions in the effective short ranged system closely resemble those in the uniform primitive model of ionic solutions, and illustrate the formation of ion pairs and clusters at low densities. The theory accurately describes detailed features of the effective attraction between two equally charged walls at strong coupling and intermediate separations of the walls. New analytical results for the minimal coupling strength needed to get any attraction and for the separation where the attractive force is a maximum are presented.Comment: 8 pages, 5 figures. To be published in PNA

Classical Trajectory Perspective on Double Ionization Dynamics of Diatomic Molecules Irradiated by Ultrashort Intense Laser Pulses

In the present paper, we develop a semiclassical quasi-static model accounting for molecular double ionization in an intense laser pulse. With this model, we achieve insight into the dynamics of two highly-correlated valence electrons under the combined influence of a two-center Coulomb potential and an intense laser field, and reveal the significant influence of molecular alignment on the ratio of double over single ion yield. Analysis on the classical trajectories unveils sub-cycle dynamics of the molecular double ionization. Many interesting features, such as the accumulation of emitted electrons in the first and third quadrants of parallel momentum plane, the regular pattern of correlated momentum with respect to the time delay between closest collision and ionization moment, are revealed and successfully explained by back analyzing the classical trajectories. Quantitative agreement with experimental data over a wide range of laser intensities from tunneling to over-the-barrier regime is presented.Comment: 8 pages, 9 figure

Ground state energy of unitary fermion gas with the Thomson Problem approach

The dimensionless universal coefficient $\xi$ defines the ratio of the unitary fermions energy density to that for the ideal non-interacting ones in the non-relativistic limit with T=0. The classical Thomson Problem is taken as a nonperturbative quantum many-body arm to address the ground state energy including the low energy nonlinear quantum fluctuation/correlation effects. With the relativistic Dirac continuum field theory formalism, the concise expression for the energy density functional of the strongly interacting limit fermions at both finite temperature and density is obtained. Analytically, the universal factor is calculated to be $\xi={4/9}$. The energy gap is \Delta=\frac{{5}{18}{k_f^2}/(2m).Comment: Identical to published version with revisions according to comment

Ab Initio Simulation of the Nodal Surfaces of Heisenberg Antiferromagnets

The spin-half Heisenberg antiferromagnet (HAF) on the square and triangular lattices is studied using the coupled cluster method (CCM) technique of quantum many-body theory. The phase relations between different expansion coefficients of the ground-state wave function in an Ising basis for the square lattice HAF is exactly known via the Marshall-Peierls sign rule, although no equivalent sign rule has yet been obtained for the triangular lattice HAF. Here the CCM is used to give accurate estimates for the Ising-expansion coefficients for these systems, and CCM results are noted to be fully consistent with the Marshall-Peierls sign rule for the square lattice case. For the triangular lattice HAF, a heuristic rule is presented which fits our CCM results for the Ising-expansion coefficients of states which correspond to two-body excitations with respect to the reference state. It is also seen that Ising-expansion coefficients which describe localised, $m$-body excitations with respect to the reference state are found to be highly converged, and from this result we infer that the nodal surface of the triangular lattice HAF is being accurately modeled. Using these results, we are able to make suggestions regarding possible extensions of existing quantum Monte Carlo simulations for the triangular lattice HAF.Comment: 24 pages, Latex, 3 postscript figure

Selecting between two transition states by which water oxidation intermediates on an oxide surface decay

While catalytic mechanisms on electrode surfaces have been proposed for decades, the pathways by which the product's chemical bonds evolve from the initial charge-trapping intermediates have not been resolved in time. Here, we discover a reactive population of charge-trapping intermediates with states in the middle of a semiconductor's band-gap to reveal the dynamics of two parallel transition state pathways for their decay. Upon photo-triggering the water oxidation reaction from the n-SrTiO3 surface with band-gap, pulsed excitation, the intermediates' microsecond decay reflects transition state theory (TST) through: (1) two distinct and reaction dependent (pH, T, Ionic Strength, and H/D exchange) time constants, (2) a primary kinetic salt effect on each activation barrier and an H/D kinetic isotope effect on one, and (3) realistic activation barrier heights (0.4 - 0.5 eV) and TST pre-factors (10^11 - 10^12 Hz). A photoluminescence from midgap states in n-SrTiO3 reveals the reaction dependent decay; the same spectrum was previously assigned by us to hole-trapping at parallel Ti-O(dot)-Ti (bridge) and perpendicular Ti-O(dot) (oxyl) O-sites using in situ ultrafast vibrational and optical spectroscopy. Therefore, the two transition states are naturally associated with the decay of these respective intermediates. Furthermore, we show that reaction conditions select between the two pathways, one of which reflects a labile intermediate facing the electrolyte (the oxyl) and the other a lattice oxygen (the bridge). Altogether, we experimentally isolate an important activation barrier for water oxidation, which is necessary for designing water oxidation catalysts with high O2 turn over. Moreover, in isolating it, we identify competing mechanisms for O2 evolution at surfaces and show how to use reaction conditions to select between them

Business integration models in the context of web services.

E-commerce development and applications have been bringing the Internet to business and marketing and reforming our current business styles and processes. The rapid development of the Web, in particular, the introduction of the semantic web and web service technologies, enables business processes, modeling and management to enter an entirely new stage. Traditional web based business data and transactions can now be analyzed, extracted and modeled to discover new business rules and to form new business strategies, let alone mining the business data in order to classify customers or products. In this paper, we investigate and analyze the business integration models in the context of web services using a micro-payment system because a micro-payment system is considered to be a service intensive activity, where many payment tasks involve different forms of services, such as payment method selection for buyers, security support software, product price comparison, etc. We will use the micro-payment case to discuss and illustrate how the web services approaches support and transform the business process and integration model.

Complex Dynamics of Correlated Electrons in Molecular Double Ionization by an Ultrashort Intense Laser Pulse

With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to reproduce experimental data of nitrogen molecules for a wide range of laser intensities from tunnelling to over-the-barrier regime, and predicts a significant alignment effect on the ratio of double over single ion yield. The classical trajectory analysis allows to unveil sub-cycle molecular double ionization dynamics.Comment: 5 pages, 5 figures. to appear in Phys. Rev. Lett.(2007

Trilogy on Computing Maximal Eigenpair

The eigenpair here means the twins consist of eigenvalue and its eigenvector. This paper introduces the three steps of our study on computing the maximal eigenpair. In the first two steps, we construct efficient initials for a known but dangerous algorithm, first for tridiagonal matrices and then for irreducible matrices, having nonnegative off-diagonal elements. In the third step, we present two global algorithms which are still efficient and work well for a quite large class of matrices, even complex for instance.Comment: Updated versio