Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory

We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in contrast to approximations based on Kohn-Sham total energy differences. The advantage of our approach is twofold: It provides a physically motivated picture of the transition from a low-spin to a high-spin state, and it utilizes a perturbation scheme for the evaluation of magnetic exchange couplings. The latter simplifies the way these parameters are predicted using first-principles: It avoids the non-trivial search for different spin-states that needs to be carried out in energy difference methods and it opens the possibility of "black-boxifying" the extraction of exchange couplings from density functional theory calculations. We present proof of concept calculations of magnetic exchange couplings in the H--He--H model system and in an oxovanadium bimetallic complex where the results can be intuitively rationalized.Comment: J.Chem. Phys. (accepted

Overlap and activity glass transitions in plaquette spin models with hierarchical dynamics

We consider thermodynamic and dynamic phase transitions in plaquette spin models of glasses. The thermodynamic transitions involve coupled (annealed) replicas of the model. We map these coupled-replica systems to a single replica in a magnetic field, which allows us to analyse the resulting phase transitions in detail. For the triangular plaquette model (TPM), we find for the coupled-replica system a phase transition between high- and low-overlap phases, occuring at a coupling eps*(T), which vanishes in the low-temperature limit. Using computational path sampling techniques, we show that a single TPM also displays space-time transitions between active and inactive dynamical phases. These first-order dynamical transitions occur at a critical counting field s_c(T)>=0 that appears to vanish at zero temperature, in a manner reminiscent of the thermodynamic overlap transition. In order to extend the ideas to three dimensions we introduce the square pyramid model which also displays both overlap and activity transitions. We discuss a possible common origin of these various phase transitions, based on long-lived (metastable) glassy states.Comment: 12 pages, 9 fig

Valuation and modeling of EQ-5D-5L health states using a hybrid approach

Background: The EQ-5D instrument is the most widely used preference-based health-related quality of life questionnaire in cost-effectiveness analysis of health care technologies. Recently, a version called EQ-5D-5L with 5 levels on each dimension was developed. This manuscript explores the performance of a hybrid approach for the modeling of EQ-5D-5L valuation data. Methods: Two elicitation techniques, the composite time trade-off, and discrete choice experiments, were applied to a sample of the Spanish population (n=1000) using a computer-based questionnaire. The sampling process consisted of 2 stages: stratified sampling of geographic area, followed by systematic sampling in each area. A hybrid regression model combining composite time trade-off and discrete choice data was used to estimate the potential value sets using main effects as starting point. The comparison between the models was performed using the criteria of logical consistency, goodness of fit, and parsimony. Results: Twenty-seven participants from the 1000 were removed following the exclusion criteria. The best-fitted model included 2 significant interaction terms but resulted in marginal improvements in model fit compared to the main effects model. We therefore selected the model results with main effects as a potential value set for this methodological study, based on the parsimony criteria. The results showed that the main effects hybrid model was consistent, with a range of utility values between 1 and -0.224. Conclusion: This paper shows the feasibility of using a hybrid approach to estimate a value set for EQ-5D-5L valuation data.</p

Instrumental polarisation at the Nasmyth focus of the E-ELT

The ~39-m European Extremely Large Telescope (E-ELT) will be the largest telescope ever built. This makes it particularly suitable for sensitive polarimetric observations, as polarimetry is a photon-starved technique. However, the telescope mirrors may severely limit the polarimetric accuracy of instruments on the Nasmyth platforms by creating instrumental polarisation and/or modifying the polarisation signal of the object. In this paper we characterise the polarisation effects of the two currently considered designs for the E-ELT Nasmyth ports as well as the effect of ageing of the mirrors. By means of the Mueller matrix formalism, we compute the response matrices of each mirror arrangement for a range of zenith angles and wavelengths. We then present two techniques to correct for these effects that require the addition of a modulating device at the polarisation-free intermediate focus that acts either as a switch or as a part of a two-stage modulator. We find that the values of instrumental polarisation, Stokes transmission reduction and cross- talk vary significantly with wavelength, and with pointing, for the lateral Nasmyth case, often exceeding the accuracy requirements for proposed polarimetric instruments. Realistic ageing effects of the mirrors after perfect calibration of these effects may cause polarimetric errors beyond the requirements. We show that the modulation approach with a polarimetric element located in the intermediate focus reduces the instrumental polarisation effects down to tolerable values, or even removes them altogether. The E-ELT will be suitable for sensitive and accurate polarimetry, provided frequent calibrations are carried out, or a dedicated polarimetric element is installed at the intermediate focus.Comment: Accepted for publication in A&

Spin dynamics for bosons in an optical lattice

We study the internal dynamics of bosonic atoms in an optical lattice. Within the regime in which the atomic crystal is a Mott insulator with one atom per well, the atoms behave as localized spins which interact according to some spin Hamiltonian. The type of Hamiltonian (Heisenberg, Ising), and the sign of interactions may be tuned by changing the properties of the optical lattice, or applying external magnetic fields. When, on the other hand, the number of atoms per lattice site is unknown, we can still use the bosons to perform general quantum computation