Towards the parameterisation of the Hubbard model for salts of BEDT-TTF: A density functional study of isolated molecules

We calculate the effective Coulomb repulsion between electrons/holes, U, and site energy for an isolated BEDT-TTF [bis(ethylenedithio)tetrathiafulvalene] molecule in vacuo. U=4.2 \pm 0.1 eV for 44 experimental geometries taken from a broad range of conformations, polymorphs, anions, temperatures, and pressures (the quoted `error' is one standard deviation). Hence we conclude that U is essentially the same for all of the compounds studied. This shows that the strong (hydrostatic and chemical) pressure dependence observed in the phase diagrams of the BEDT-TTF salts is not due to U. Therefore, if the Hubbard model is sufficient to describe the phase diagram of the BEDT-TTF salts there must be significant pressure dependence on the intramolecular terms in the Hamiltonian and/or the reduction of the Hubbard U due to the interaction of the molecule with the polarisable crystal environment. The renormalised value of U is significantly smaller than the bare value of the Coulomb integral: F_0=5.2\pm0.1 eV across the same set of geometries, emphasising the importance of using the renormalised value of U. The site energy (for holes), xi=5.0\pm0.2 eV, varies only a little more than U across the same set of geometries. However, we argue that this plays a key role in understanding the role of disorder in ET salts in general and in explaining the difference between the beta_L and beta_H phases of beta-(BEDT-TTF)_2I_3 in particular.Comment: 13 pages, 6 figures, also see animations at http://www.youtube.com/watch?v=3K2kP8hWpZI, http://www.youtube.com/watch?v=wIz1cRsSdEs and http://www.youtube.com/watch?v=bNzUBAS6AFM, Expanded discussion of renormalisation effects. To appear in J. Chem. Phy

‘Wild land’: a concept in search of space

This paper sets out the general background context surrounding the issue of wild land in Scotland. It explores definitions of wild land and related concepts, identifies key issues associated with wild land in Scotland, and explores the question of the desirability of designating areas as wild land for Scotland. There is increasing interest in the concept of ‘wild land’, ‘wildness’, or ‘wilderness’ in Scotland, other parts of the UK and Europe. Changes in agricultural policy are leading to land abandonment in several European Union member states and in some cases ‘re-wilding’ is taking place with little or no managerial input from humans. These events have led to renewed interest across Europe in setting aside land with minimal management to create ‘wild’ areas. There has been either interest or activity, not always in the public sector, in Italy, Spain, Germany, Austria and Switzerland, and the Netherlands in exploring and establishing some form of wild land area. Many of these are relatively small, with evidence of recent human activity, and, as such, are quite distinct from the concept of ‘wilderness’, which has been so influential in certain parts of the world (such as North America) in influencing the designation of areas of land for minimal management. In contrast there are the large areas of northern Scandinavia, which still contain ‘wilderness-like’ qualities, and to some extent are preserved in the wilderness areas and national parks of Finland, Sweden and Norway. Unfortunately, the terms ‘wild land’, ‘wildness’, ‘wilderness’, come with an enormous amount of associated cultural baggage, resulting in argument and conflict over definitions, purpose, and management of potential wild land or wilderness areas. The aim of this paper is to unpack some of that baggage and clarify the key issues in the current discussions on wild land taking place in Scotland

Hemidactylus mabouia

Number of Pages: 11Integrative BiologyGeological Science

A New Optimal Stepsize For Approximate Dynamic Programming

Approximate dynamic programming (ADP) has proven itself in a wide range of applications spanning large-scale transportation problems, health care, revenue management, and energy systems. The design of effective ADP algorithms has many dimensions, but one crucial factor is the stepsize rule used to update a value function approximation. Many operations research applications are computationally intensive, and it is important to obtain good results quickly. Furthermore, the most popular stepsize formulas use tunable parameters and can produce very poor results if tuned improperly. We derive a new stepsize rule that optimizes the prediction error in order to improve the short-term performance of an ADP algorithm. With only one, relatively insensitive tunable parameter, the new rule adapts to the level of noise in the problem and produces faster convergence in numerical experiments.Comment: Matlab files are included with the paper sourc

Phase field theory of interfaces and crystal nucleation in a eutectic system of fcc structure: I. Transitions in the one-phase liquid region

The published version of this Article can be accessed from the link below - Copyright @ 2007 American Institute of PhysicsThe phase field theory (PFT) has been applied to predict equilibrium interfacial properties and nucleation barrier in the binary eutectic system Ag-Cu using double well and interpolation functions deduced from a Ginzburg-Landau expansion that considers fcc (face centered cubic) crystal symmetries. The temperature and composition dependent free energies of the liquid and solid phases are taken from CALculation of PHAse Diagrams-type calculations. The model parameters of PFT are fixed so as to recover an interface thickness of approximately 1 nm from molecular dynamics simulations and the interfacial free energies from the experimental dihedral angles available for the pure components. A nontrivial temperature and composition dependence for the equilibrium interfacial free energy is observed. Mapping the possible nucleation pathways, we find that the Ag and Cu rich critical fluctuations compete against each other in the neighborhood of the eutectic composition. The Tolman length is positive and shows a maximum as a function of undercooling. The PFT predictions for the critical undercooling are found to be consistent with experimental results. These results support the view that heterogeneous nucleation took place in the undercooling experiments available at present. We also present calculations using the classical droplet model classical nucleation theory (CNT) and a phenomenological diffuse interface theory (DIT). While the predictions of the CNT with a purely entropic interfacial free energy underestimate the critical undercooling, the DIT results appear to be in a reasonable agreement with the PFT predictions.This work has been supported by the Hungarian Academy of Sciences under Contract No. OTKA-K-62588 and by the ESA PECS Contract Nos. 98005, 98021, and 98043

The Advertising Handbook

The Advertising Handbook provides a critical introduction to advertising and marketing practices today. Contributions from leading international scholars and practitioners offer extended coverage of the contemporary shifts and pressures reshaping the marketing communications (or advertising and marketing) industries and their relationship to the consumer. Profiles and case studies illustrate innovation and diversification among advertising, marketing and public relations companies. Discussion questions aid learning and encourage debate about the activities and influence of advertising today. Revised edition of The advertising handbook, 2009

Multistability in nonlinear left-handed transmission lines

Employing a nonlinear left-handed transmission line as a model system, we demonstrate experimentally the multi-stability phenomena predicted theoretically for microstructured left-handed metamaterials with a nonlinear response. We show that the bistability is associated with the period doubling which at higher power may result in chaotic dynamics of the transmission line