An efficient k.p method for calculation of total energy and electronic density of states

An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells

Quantum Monte Carlo study of a positron in an electron gas

Quantum Monte Carlo calculations of the relaxation energy, pair-correlation function, and annihilating-pair momentum density are presented for a positron immersed in a homogeneous electron gas. We find smaller relaxation energies and contact pair-correlation functions in the important low-density regime than predicted by earlier studies. Our annihilating-pair momentum densities have almost zero weight above the Fermi momentum due to the cancellation of electron-electron and electron-positron correlation effects

Electronic structure of superconducting graphite intercalate compounds: The role of the interlayer state

Although not an intrinsic superconductor, it has been long--known that, when intercalated with certain dopants, graphite is capable of exhibiting superconductivity. Of the family of graphite--based materials which are known to superconduct, perhaps the most well--studied are the alkali metal--graphite intercalation compounds (GIC) and, of these, the most easily fabricated is the C${}_8$K system which exhibits a transition temperature $\bm{T_c\simeq 0.14}$K. By increasing the alkali metal concentration (through high pressure fabrication techniques), the transition temperature has been shown to increase to as much as $\bm 5$K in C${}_2$Na. Lately, in an important recent development, Weller \emph{et al.} have shown that, at ambient conditions, the intercalated compounds \cyb and \cca exhibit superconductivity with transition temperatures $\bm{T_c\simeq 6.5}$K and $\bm{11.5}$K respectively, in excess of that presently reported for other graphite--based compounds. We explore the architecture of the states near the Fermi level and identify characteristics of the electronic band structure generic to GICs. As expected, we find that charge transfer from the intercalant atoms to the graphene sheets results in the occupation of the $\bm\pi$--bands. Yet, remarkably, in all those -- and only those -- compounds that superconduct, we find that an interlayer state, which is well separated from the carbon sheets, also becomes occupied. We show that the energy of the interlayer band is controlled by a combination of its occupancy and the separation between the carbon layers.Comment: 4 Figures. Please see accompanying experimental manuscript "Superconductivity in the Intercalated Graphite Compounds C6Yb and C6Ca" by Weller et a

Electron spectroscopy of carbon materials: Experiment and theory

We present a comparative spectroscopic study of carbon as graphite, diamond and C60 using C1s K-edge electron energy-loss spectroscopy (EELS), X-ray emission spectroscopy, and theoretical modelling. The first principles calculations of these spectra are obtained in the local density approximation using a self-consistent Gaussian basis pseudo-potential method. Calculated spectra show excellent agreement with experiment and are able to discriminate not only between various carbon hybridisations but also local variation in environment. Core-hole effects on the calculated spectra are also investigated. For the first time, the EEL spectrum of carbyne is calculated

The monomer-dimer problem and moment Lyapunov exponents of homogeneous Gaussian random fields

We consider an "elastic" version of the statistical mechanical monomer-dimer problem on the n-dimensional integer lattice. Our setting includes the classical "rigid" formulation as a special case and extends it by allowing each dimer to consist of particles at arbitrarily distant sites of the lattice, with the energy of interaction between the particles in a dimer depending on their relative position. We reduce the free energy of the elastic dimer-monomer (EDM) system per lattice site in the thermodynamic limit to the moment Lyapunov exponent (MLE) of a homogeneous Gaussian random field (GRF) whose mean value and covariance function are the Boltzmann factors associated with the monomer energy and dimer potential. In particular, the classical monomer-dimer problem becomes related to the MLE of a moving average GRF. We outline an approach to recursive computation of the partition function for "Manhattan" EDM systems where the dimer potential is a weighted l1-distance and the auxiliary GRF is a Markov random field of Pickard type which behaves in space like autoregressive processes do in time. For one-dimensional Manhattan EDM systems, we compute the MLE of the resulting Gaussian Markov chain as the largest eigenvalue of a compact transfer operator on a Hilbert space which is related to the annihilation and creation operators of the quantum harmonic oscillator and also recast it as the eigenvalue problem for a pantograph functional-differential equation.Comment: 24 pages, 4 figures, submitted on 14 October 2011 to a special issue of DCDS-

Underground railroads: citizen entitlements and unauthorized mobility in the antebellum period and today

In recent years, some scholars and prominent political figures have advocated the deepening of North American integration on roughly the European Union model, including the creation of new political institutions and the free movement of workers across borders. The construction of such a North American Union, if it included even a very thin trans-state citizenship regime, could represent the most significant expansion of individual entitlements in the region since citizenship was extended to former slaves in the United States. With such a possibility as its starting point, this article explores some striking parallels between the mass, legally prohibited movement across boundaries by fugitive slaves in the pre-Civil War period, and that by current unauthorized migrants to the United States. Both were, or are, met on their journeys by historically parallel groups of would-be helpers and hinderers. Their unauthorized movements in both periods serve as important signals of incomplete entitlements or institutional protections. Most crucially, moral arguments for extending fuller entitlements to both groups are shown here to be less distinct than may be prima facie evident, reinforcing the case for expanding and deepening the regional membership regime

Choice in the context of informal care-giving

Extending choice and control for social care service users is a central feature of current English policies. However, these have comparatively little to say about choice in relation to the informal carers of relatives, friends or older people who are disabled or sick. To explore the realities of choice as experienced by carers, the present paper reviews research published in English since 1985 about three situations in which carers are likely to face choices: receiving social services; the entry of an older person to long-term care; and combining paid work and care. Thirteen electronic databases were searched, covering both the health and social care fields. Databases included: ASSIA; IBSS; Social Care Online; ISI Web of Knowledge; Medline; HMIC Sociological Abstracts; INGENTA; ZETOC; and the National Research Register. The search strategy combined terms that: (1) identified individuals with care-giving responsibilities; (2) identified people receiving help and support; and (3) described the process of interest (e.g. choice, decision-making and self-determination). The search identified comparatively few relevant studies, and so was supplemented by the findings from another recent review of empirical research on carers' choices about combining work and care. The research evidence suggests that carers' choices are shaped by two sets of factors: one relates to the nature of the care-giving relationship; and the second consists of wider organisational factors. A number of reasons may explain the invisibility of choice for carers in current policy proposals for increasing choice. In particular, it is suggested that underpinning conceptual models of the relationship between carers and formal service providers shape the extent to which carers can be offered choice and control on similar terms to service users. In particular, the exercise of choice by carers is likely to be highly problematic if it involves relinquishing some unpaid care-giving activities

All-electron magnetic response with pseudopotentials: NMR chemical shifts

A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector Augmented Wave approach of Bloechl [P. E. Bloechl, Phys. Rev. B 50, 17953 (1994)] and the method of Mauri et al [F. Mauri, B.G. Pfrommer, and S.G. Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated for molecules by comparison with a selection of quantum chemical results, and in periodic systems by comparison with plane-wave all-electron results for diamond.Comment: 25 pages, 4 tables, submitted to Physical Review

Comparing responsiveness of the EQ-5D-5L, EQ-5D-3L and EQ VAS in stroke patients

Aims: To date, evidence to support the construct validity of the EQ-5D-5L has primarily focused on cross-sectional data. The aims of this study were to examine the responsiveness of EQ-5D-5L in patients with stroke and to compare it with responsiveness of EQ-5D-3L and visual analogue scale (EQ VAS). Methods: We performed an observational longitudinal cohort study of patients with stroke. At 1 week and 4 months post-stroke, patients were assessed with modified Rankin Scale (mRS) and Barthel Index (BI) and were administered the EQ-5D-5L and EQ-5D-3L, including the EQ VAS. The EQ-5D-5L index scores were derived using the crosswalk methodology developed by the EuroQol Group. We classified patients according to two external criteria, based on mRS or BI, into 3 categories: ‘improvement,’ ‘stable’ or ‘deterioration’. We assessed the responsiveness of each measure in each patient subgroup using: effect size (ES), standardized response mean (SRM), F-statistic, relative efficiency and area under the receiver operating characteristic curve. Results: A total of 112 patients (52 % females; mean age 70.6 years; 93 % ischemic stroke) completed all the instruments at both occasions. In subjects with clinical improvement, EQ-5D-5L was consistently responsive, showing moderate ES (0.51–0.71) and moderate to large SRM (0.69–0.86). In general, EQ-5D-3L index appeared to be more responsive (ES 0.63–0.82; SRM 0.77–1.06) and EQ VAS less responsive (ES 0.51–0.65; SRM 0.59–0.69) than EQ-5D-5L index. Conclusions: The EQ-5D-5L index, based on the crosswalk value set, seems to be appropriately responsive in patients with stroke, 4 months after disease onset. As far as EQ-5D-5L index is scored according to crosswalk approach, the EQ-5D-3L index appears to be more responsive in stroke population