Memory in time-dependent density functional theory

Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel. For states that can be evolved from a ground state, all initial-state dependence is a dependence on a pseudo-prehistory, providing a route to excited-state densities from time-dependent density functional theory.     

Flexible Ab initio boundary conditions: simulating isolated dislocations in bcc Mo and Ta

We report the first ab initio density-functional study of the strain field and Peierls stress of isolated <111> screw dislocations in bcc Mo and Ta. The local dislocation strain field is self-consistently coupled to the long-range elastic field using a flexible boundary condition method. This reduces the mesoscopic atomistic calculation to one involving only degrees of freedom near the dislocation core. The predicted equilibrium core for Mo is significantly different from previous atomistic results and the Peierls stress shows significant non-Schmid behavior as expected for the bcc metals.     

What is the Cause of Inertia?

The question of the cause of inertial reaction forces and the validity of Mach's principle are investigated. A recent claim that the cause of inertial reaction forces can be attributed to an interaction of the electrical charge of elementary particles with the hypothetical quantum mechanical zero-point fluctuation electromagnetic field is shown to be untenable. It fails to correspond to reality because the coupling of electric charge to the electromagnetic field cannot be made to mimic plausibly the universal coupling of gravity and inertia to the stress-energy-momentum (i.e., matter) tensor. The gravitational explanation of the origin of inertial forces is then briefly laid out, and various important features of it explored in the last half-century are addressed.     

Differential inhibition of postnatal brain,spinal cord and body growth by a growth hormone antagonist

Background  

Growth hormone (GH) plays an incompletely understood role in the development of the central nervous system (CNS). In this study, we use transgenic mice expressing a growth hormone antagonist (GHA) to explore the role of GH in regulating postnatal brain, spinal cord and body growth into adulthood. The GHA transgene encodes a protein that inhibits the binding of GH to its receptor, specifically antagonizing the trophic effects of endogenous GH.     

Crystal field potential of PrOs4Sb12: consequences for superconductivity

The results of inelastic neutron scattering provide a solution for the crystal field level scheme in PrOs4Sb12, in which the ground state in the cubic crystal field potential of T(h) symmetry is a Gamma(1) singlet. The conduction electron mass enhancement is consistent with inelastic exchange scattering, and we propose that inelastic quadrupolar, or aspherical Coulomb, scattering is responsible for enhancing the superconducting transition temperature. PrOs4Sb12 appears to be the first compound in which aspherical Coulomb scattering is strong enough to overcome magnetic pair breaking and increase T(c).     

Highly enantioselective conjugate addition of AlMe3 to linear aliphatic enones by a designed catalyst

2-Hydroxy-2'-alkylthio-1,1'-binaphthyl compounds are catalytic promoters of the 1,4-addition of AlMe(3) to linear aliphatic enones in THF at -40 to -48 degrees C in the presence of [Cu(MeCN)(4)]BF(4). At ligand loadings of 5-20 mol %, enantioselectivities of 80-93 % are realised for most substrates. To attain these values, the use of highly pure AlMe(3) is mandatory. The presence of methylalumoxane (MAO), derived by hydrolysis, leads to reduced enantioselectivity and a conjugate addition product.     

Algebras and Spaces of Dense Constancies

A DC-space (or space of dense constancies) is a Tychonoff space X such that for each f C(X) there is a family of open sets {U _i : i I}, the union of which is dense in X, such that f, restricted to each U _i , is constant. A number of characterizations of DC-spaces are given, which lead to an algebraic generalization of the concept, which, in turn, permits analysis of DC-spaces in the language of archimedean f-algebras. One is led naturally to the notion of an almost DC-space (in which the densely constant functions are dense), and it is shown that all metrizable spaces have this property.     

Novel microscopic mechanism of intermixing during growth on soft metallic substrates

Generic computer simulations using empiric interatomic potentials suggest a new, collective mechanism that could be responsible for mixing at heteroepitaxial interfaces. Even if single adsorbate atoms diffuse by hopping on the substrate surface and do not mix at the terraces, two-dimensional islands formed by nucleation may become unstable above a certain critical size and explode upwards forming clusters of several atomic layers. This process is accompanied by strong distortions of the underlying atomic layers, and on soft materials it can result in surface etching and incorporation of substrate atoms into the islands.     

Field-induced motion of ferrofluids through immiscible viscous media: Testbed for restorative treatment of retinal detachment

Biocompatible, hydrophobic ferrofluids comprised of magnetite nanoparticles dispersed in polydimethylsiloxane show promise as materials for the treatment of retinal detachment. This paper focuses on the motion of hydrophobic ferrofluid droplets traveling through viscous aqueous media, whereby the movement is induced by gradients in external fields generated by small permanent magnets. A numerical method was utilized to predict the force on a spherical droplet, and then the calculated force was used to estimate the time required for the droplet to reach the permanent magnet. The calculated forces and travel times were verified experimentally.