Full-Potential LMTO: Total Energy and Force Calculations

The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation. This method allows the calculation of total energies and forces with arbitrary accuracy while sacrificing much of the efficiency and physical content of approximate methods such as the LMTO-ASA method.Comment: 25 pages, 2 figures, Workshop on the TB-LMTO method, Monastery of Mont St. Odile, October 4-5, 199

Comparative Notes on Indian Experiences of Social Democracy: Kerala and West Bengal (SWP 39)

This is a draft chapter for a book that compares, in historical perspective, the conditions for democracy, economic development and well-being in India and Scandinavia. Within India, we compare the states of Kerala and West Bengal. Though Kerala has been described as the ‘Scandinavia of India’ for its public actions in favour of citizen rights, land reform, welfare policies and most recently decentralisation, the Left there has not been successful in also fostering interest representation beyond the dominance of parties or building a growth coalition so as to combine economic growth and social justice. The Left has failed to reconcile – through practice, policy or social institutions – the interests of dynamic business, precarious middle classes and underprivileged labour. Kerala’s development has been dominated since the 1990s by the dynamics of globalization, economic liberalism and labour migration, and the full potential of high education levels has remained untapped. Achievements with regard to social justice are more the outcome of broad mobilisations in society than of leftist policies. In West Bengal, after initial improvements in rights and well-being brought by agrarian reform, the Left’s continued reliance on patronage networks and more recently, policies that favoured big companies and external investment, led to stagnation and electoral defeat

Construct validity of the Moral Development Scale for Professionals (MDSP)

The aim of this study was to investigate the construct validity of the Moral Development Scale for Professionals (MDSP) using structural equation modeling. The instrument is a 12-item self-report instrument, developed in the Scandinavian cultural context and based on Kohlberg’s theory. A hypothesized simplex structure model underlying the MDSP was tested through structural equation modeling. Validity was also tested as the proportion of respondents older than 20 years that reached the highest moral level, which according to the theory should be small. A convenience sample of 339 nursing students with a mean age of 25.3 years participated. Results confirmed the simplex model structure, indicating that MDSP reflects a moral construct empirically organized from low to high. A minority of respondents >20 years of age (13.5%) scored more than 80% on the highest moral level. The findings support the construct validity of the MDSP and the stages and levels in Kohlberg’s theory

Cognitive Load Theory: Implications for medical education: AMEE Guide No. 86

Cognitive Load Theory (CLT) builds upon established models of human memory that include the subsystems of sensory, working and long-term memory. Working memory (WM) can only process a limited number of information elements at any given time. This constraint creates a bottleneck for learning. CLT identifies three types of cognitive load that impact WM: intrinsic load (associated with performing essential aspects of the task), extraneous load (associated with non-essential aspects of the task) and germane load (associated with the deliberate use of cognitive strategies that facilitate learning). When the cognitive load associated with a task exceeds the learner\u27s WM capacity, performance and learning is impaired. To facilitate learning, CLT researchers have developed instructional techniques that decrease extraneous load (e. g. worked examples), titrate intrinsic load to the developmental stage of the learner (e. g. simplify task without decontextualizing) and ensure that unused WM capacity is dedicated to germane load, i.e. cognitive learning strategies. A number of instructional techniques have been empirically tested. As learners\u27 progress, curricula must also attend to the expertise-reversal effect. Instructional techniques that facilitate learning among early learners may not help and may even interfere with learning among more advanced learners. CLT has particular relevance to medical education because many of the professional activities to be learned require the simultaneous integration of multiple and varied sets of knowledge, skills and behaviors at a specific time and place. These activities possess high element interactivity and therefore impose a cognitive load that may surpass the WM capacity of the learner. Applications to various medical education settings (classroom, workplace and self-directed learning) are explored

Performance of a cognitive load inventory during simulated handoffs: Evidence for validity.

BackgroundAdvancing patient safety during handoffs remains a public health priority. The application of cognitive load theory offers promise, but is currently limited by the inability to measure cognitive load types.ObjectiveTo develop and collect validity evidence for a revised self-report inventory that measures cognitive load types during a handoff.MethodsBased on prior published work, input from experts in cognitive load theory and handoffs, and a think-aloud exercise with residents, a revised Cognitive Load Inventory for Handoffs was developed. The Cognitive Load Inventory for Handoffs has items for intrinsic, extraneous, and germane load. Students who were second- and sixth-year students recruited from a Dutch medical school participated in four simulated handoffs (two simple and two complex cases). At the end of each handoff, study participants completed the Cognitive Load Inventory for Handoffs, Paas' Cognitive Load Scale, and one global rating item for intrinsic load, extraneous load, and germane load, respectively. Factor and correlational analyses were performed to collect evidence for validity.ResultsConfirmatory factor analysis yielded a single factor that combined intrinsic and germane loads. The extraneous load items performed poorly and were removed from the model. The score from the combined intrinsic and germane load items associated, as predicted by cognitive load theory, with a commonly used measure of overall cognitive load (Pearson's r = 0.83, p < 0.001), case complexity (beta = 0.74, p < 0.001), level of experience (beta = -0.96, p < 0.001), and handoff accuracy (r = -0.34, p < 0.001).ConclusionThese results offer encouragement that intrinsic load during handoffs may be measured via a self-report measure. Additional work is required to develop an adequate measure of extraneous load

Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface

The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron self-energy, density of states and the spectral density are presented for these metals. It has been found that all these elements show strong correlation effects for majority spin electrons, such as strong damping of quasiparticles and formation of a density of states satellite at about -7 eV below the Fermi level. The LDA+DMFT data for fcc nickel and cobalt (111) surfaces and bcc iron (001) surface is also presented. The electron self energy is found to depend strongly on the number of nearest neighbors, and it practically reaches the bulk value already in the second layer from the surface. The dependence of correlation effects on the dimensionality of the problem is also discussed.Comment: 15 pages, 24 figure

Magnetism and exchange interaction of small rare-earth clusters; Tb as a representative

Here we follow, both experimentally and theoretically, the development of magnetism in Tb clusters from the atomic limit, adding one atom at a time. The exchange interaction is, surprisingly, observed to drastically increase compared to that of bulk, and to exhibit irregular oscillations as a function of the interatomic distance. From electronic structure theory we find that the theoretical magnetic moments oscillate with cluster size in exact agreement with experimental data. Unlike the bulk, the oscillation is not caused by the RKKY mechanism. Instead, the inter-atomic exchange is shown to be driven by a competition between wave-function overlap of the 5d shell and the on-site exchange interaction, which leads to a competition between ferromagnetic double-exchange and antiferromagnetic super-exchange. This understanding opens up new ways to tune the magnetic properties of rare-earth based magnets with nano-sized building blocks