Electron localisation in static and time-dependent one-dimensional model systems

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can vary considerably between different ground-state systems, and can also be strongly disrupted, as a function of time, when a system is driven by an applied electric field. We use our new measure to assess the well-known electron localization function (ELF), both in its approximate single-particle form (often applied within density-functional theory) and its full many-particle form. The full ELF always gives an excellent description of localization, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.Comment: 7 pages, 4 figure

Understanding thio-effects in simple phosphoryl systems : role of solvent effects and nucleophile charge.

Recent experimental work (J. Org. Chem., 2012, 77, 5829) demonstrated pronounced differences in measured thio-effects for the hydrolysis of (thio)phosphodichloridates by water and hydroxide nucleophiles. In the present work, we have performed detailed quantum chemical calculations of these reactions, with the aim of rationalizing the molecular bases for this discrimination. The calculations highlight the interplay between nucleophile charge and transition state solvation in SN2(P) mechanisms as the basis of these differences, rather than a change in mechanism

GW self-screening error and its correction using a local density functional

The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the GW approximation if the exact dynamically screened Coulomb interaction W were used, causing each electron to artificially screen its own presence. This introduces error into the electron density and ionization potential. We propose a simple, computationally efficient correction to GW calculations in the form of a local density functional, obtained using a series of finite training systems; in tests, this eliminates the self-screening errors in the electron density and ionization potential

Learning From Early Attempts to Generalize Darwinian Principles to Social Evolution

Copyright University of Hertfordshire & author.Evolutionary psychology places the human psyche in the context of evolution, and addresses the Darwinian processes involved, particularly at the level of genetic evolution. A logically separate and potentially complementary argument is to consider the application of Darwinian principles not only to genes but also to social entities and processes. This idea of extending Darwinian principles was suggested by Darwin himself. Attempts to do this appeared as early as the 1870s and proliferated until the early twentieth century. But such ideas remained dormant in the social sciences from the 1920s until after the Second World War. Some lessons can be learned from this earlier period, particularly concerning the problem of specifying the social units of selection or replication

Soybean Aphid Efficacy Evaluation

Soybean, Glycine max (L.), grown in Iowa and most of the north central region of the United States, has not required regular insecticide usage. The soybean aphid, Aphis glycines (Hemiptera: Aphididae), causes yield losses from direct plant feeding, and has been shown to transmit several plant viruses. In Iowa, soybean aphid can colonize soybean fields in June and has developed into outbreaks in July and August capable of reducing yields by nearly 40 percent

Isospin splitting of the nucleon mean field

The isospin splitting of the nucleon mean field is derived from the Brueckner theory extended to asymmetric nuclear matter. The Argonne V18 has been adopted as bare interaction in combination with a microscopic three body force. The isospin splitting of the effective mass is determined from the Brueckner-Hartree-Fock self-energy: It is linear acording to the Lane ansatz and such that $m^*_n > m^*_p$ for neutron-rich matter. The symmetry potential is also determined and a comparison is made with the predictions of the Dirac-Brueckner approach and the phenomenological interactions. The theoretical predictions are also compared with the empirical parametrizations of neutron and proton optical-model potentials based on the experimental nucleon-nucleus scattering and the phenomenological ones adopted in transport-model simulations of heavy-ion collisions. The direct contribution of the rearrangement term due to three-body forces to the single particle potential and symmetry potential is discussed.Comment: 8 pages, 10 figure