Variational QMC study of a Hydrogen atom in jellium with comparison to LSDA and LSDA-SIC solutions

A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction correction (SIC) approximations. The immersion energies calculated using these methods, as functions of the background density of the jellium, are found to lie within 1eV of each other with minima in approximately the same positions. The DFT results show overbinding relative to the VQMC result. The immersion energies also suggest an improved performance of the SIC over the LSDA relative to the VQMC results. The atom-induced density is also calculated and shows a difference between the methods, with a more extended Friedel oscillation in the case of the VQMC result.Comment: 16 pages, 9 Postscript figure

Optimisation of quantum Monte Carlo wave function: steepest descent method

We have employed the steepest descent method to optimise the variational ground state quantum Monte Carlo wave function for He, Li, Be, B and C atoms. We have used both the direct energy minimisation and the variance minimisation approaches. Our calculations show that in spite of receiving insufficient attention, the steepest descent method can successfully minimise the wave function. All the derivatives of the trial wave function respect to spatial coordinates and variational parameters have been computed analytically. Our ground state energies are in a very good agreement with those obtained with diffusion quantum Monte Carlo method (DMC) and the exact results.Comment: 13 pages, 3 eps figure

Developing enterprise culture in a northern educational authority in the UK: involving trainee teachers in learning-orientated evaluation

In this paper we discuss our use of innovative methods - at least in the context of regeneration evaluation - to help evaluate an enterprise project in northern England, paying particular attention to the involvement of trainee teachers. We discuss the methods used and critically appraise the methods and methodology, present some emerging findings from the trainee teachers strand and conclude by discussing the place of what might be termed 'learning-orientated evaluation' in relation to the currently dominant output-focussed evaluation paradigm.</p

Energy and variance optimization of many body wave functions

We present a simple, robust and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method is demonstrated by optimizing the parameters in flexible Jastrow factors, that include 3-body electron-electron-nucleus correlation terms, for the NO$_2$ and decapentaene (C$_{10}$H$_{12}$) molecules. The basic idea is to add terms to the straightforward expression for the Hessian that are zero when the integrals are performed exactly, but that cancel much of the statistical fluctuations for a finite Monte Carlo sample. The method is compared to what is currently the most popular method for optimizing many-body wave functions, namely minimization of the variance of the local energy. The most efficient wave function is obtained by optimizing a linear combination of the energy and the variance.Comment: 4 pages, 4 figures, minor corrections of inexact statements, missing

Robust wave function optimization procedures in quantum Monte Carlo methods

The energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical maximum-likelihood point of view. We detect the origin of the problem of convergence that is often encountered in practice and propose an alternative procedure for optimization of trial wave functions in quantum Monte Carlo. We successfully test this proposal by optimizing a trial wave function for the Helium trimer.Comment: Submitted for publicatio

Phenomemology of a Realistic Accelerating Universe Using Tracker Fields

We present a realistic scenario of tracking of scalar fields with varying equation of state. The astrophysical constraints on the evolution of scalar fields in the physical universe are discussed. The nucleosynthesis and the galaxy formation constraints have been used to put limits on $\Omega_\phi$ and estimate $\epsilon$ during cosmic evolution. Interpolation techniques have been applied to estimate $\epsilon\simeq0.772$ at the present epoch. The epoch of transition from matter to quintessence dominated era and consequent onset of acceleration in cosmic expansion is calculated and taking the lower limit $\Omega_n^0 = 0.2$ as estimated from $SN_e I_a$ data, it is shown that the supernova observations beyond redshift $z=1$ would reveal deceleration in cosmic expansion.Comment: 10 pages, 4 figures, late

Using evidence-informed logic models to bridge methods in educational evaluation

Designs combining different types of data are increasingly used in educational evaluation, to provide both evidence of impact and an explanation of the processes by which impacts are created. Logic models are visual representations of how an intervention leads via a set of steps from resources and inputs to outputs and then sets of outcomes. Their use has become widespread to underpin evaluations; and they have become of more interest in education as they have been promoted by policy makers and funders including the Education Endowment Foundation (EEF) in England. This paper addresses the question: how can logic models be used to frame and implement educational evaluations using combinations of methods? To do so, the paper draws on theory-based evaluation literature to identify a set of issues to be considered: the role of implementation logic; causal mechanisms; the context of interventions; and the importance of considering and addressing issues around complexity. Using detailed examples from two study designs for EEF evaluations, the paper presents an evidence-informed logic model approach to deal with these issues. The paper concludes by reflecting on the practical and theoretical implications of this approach, laying out a set of key issues to address in future evaluations for which a design framed by an evidence-informed logic model may be appropriate

Career orientations and career cultures : individual and organisational approaches to beginning teachers’ careers

Despite the very large literature on teacher careers from an individual perspective, there is relatively little that links the perspectives of teachers themselves to how schools as organisations approach careers. The aim of this paper is, first, to outline how teachers’ orientations towards careers change across three dimensions, and, second, to examine how schools as organisations deal with career, developing a model of organisational responses, including developing a concept of ‘career culture’, derived from an analysis of interviews regarding the first three years of teaching conducted with senior leaders and second year teachers themselves. By considering the fit between individuals’ career orientations and school career cultures, the paper surfaces both the fluid nature of these orientations and the subsequent potential instability of the fit

Quantum Monte Carlo calculation of Compton profiles of solid lithium

Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion correlation effects on the momentum distribution of lithium. We compute the correlation correction to the valence Compton profiles obtained within Kohn-Sham density functional theory in the local density approximation and determine that electronic correlation does not account for the discrepancy with the experimental results. Our calculations lead do different conclusions than recent GW studies and indicate that other effects (thermal disorder, core-valence separation etc.) must be invoked to explain the discrepancy with experiments.Comment: submitted to Phys. Rev.

Green Plants in the Red: A Baseline Global Assessment for the IUCN Sampled Red List Index for Plants

Plants provide fundamental support systems for life on Earth and are the basis for all terrestrial ecosystems; a decline in plant diversity will be detrimental to all other groups of organisms including humans. Decline in plant diversity has been hard to quantify, due to the huge numbers of known and yet to be discovered species and the lack of an adequate baseline assessment of extinction risk against which to track changes. The biodiversity of many remote parts of the world remains poorly known, and the rate of new assessments of extinction risk for individual plant species approximates the rate at which new plant species are described. Thus the question ‘How threatened are plants?’ is still very difficult to answer accurately. While completing assessments for each species of plant remains a distant prospect, by assessing a randomly selected sample of species the Sampled Red List Index for Plants gives, for the first time, an accurate view of how threatened plants are across the world. It represents the first key phase of ongoing efforts to monitor the status of the world’s plants. More than 20% of plant species assessed are threatened with extinction, and the habitat with the most threatened species is overwhelmingly tropical rain forest, where the greatest threat to plants is anthropogenic habitat conversion, for arable and livestock agriculture, and harvesting of natural resources. Gymnosperms (e.g. conifers and cycads) are the most threatened group, while a third of plant species included in this study have yet to receive an assessment or are so poorly known that we cannot yet ascertain whether they are threatened or not. This study provides a baseline assessment from which trends in the status of plant biodiversity can be measured and periodically reassessed