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

Gravitational radiation from nonaxisymmetric spherical Couette flow in a neutron star

The gravitational wave signal generated by global, nonaxisymmetric shear flows in a neutron star is calculated numerically by integrating the incompressible Navier--Stokes equation in a spherical, differentially rotating shell. At Reynolds numbers \Rey \gsim 3 \times 10^{3}, the laminar Stokes flow is unstable and helical, oscillating Taylor--G\"ortler vortices develop. The gravitational wave strain generated by the resulting kinetic-energy fluctuations is computed in both $+$ and $\times$ polarizations as a function of time. It is found that the signal-to-noise ratio for a coherent, $10^{8}$-{\rm s} integration with LIGO II scales as $6.5 (\Omega_*/10^{4} {\rm rad} {\rm s}^{-1})^{7/2}$ for a star at 1 {\rm kpc} with angular velocity $\Omega_*$. This should be regarded as a lower limit: it excludes pressure fluctuations, herringbone flows, Stuart vortices, and fully developed turbulence (for \Rey \gsim 10^{6}).Comment: (1) School of Physics, University of Melbourne, Parkville, VIC 3010, Australia. (2) Departamento de Fisica, Escuela de Ciencias,Universidad de Oriente, Cumana, Venezuela, (3) Department of Mechanical Engineering, University of Melbourne, Parkville, VIC 3010, Australia. Accepted for publication in The Astrophysical Journal Letter

Divergence-type 2+1 dissipative hydrodynamics applied to heavy-ion collisions

We apply divergence-type theory (DTT) dissipative hydrodynamics to study the 2+1 space-time evolution of the fireball created in Au+Au relativistic heavy-ion collisions at $\sqrt{s_{NN}}=$200 GeV. DTTs are exact hydrodynamic theories that do no rely on velocity gradient expansions and therefore go beyond second-order theories. We numerically solve the equations of motion of the DTT for Glauber initial conditions and compare the results with those of second-order theory based on conformal invariants (BRSS) and with data. We find that the charged-hadron minumum-bias elliptic flow reaches its maximum value at lower $p_T$ in the DTT, and that the DTT allows for a value of $\eta/s$ slightly larger than that of the BRSS. Our results show that the differences between viscous hydrodynamic formalisms are a significant source of uncertainty in the precise extraction of $\eta/s$ from experiments.Comment: v4: 29 pages, 12 figures, minor changes. Final version as published in Phys. Rev.

Constrained multivariate association with longitudinal phenotypes

The incorporation of longitudinal data into genetic epidemiological studies has the potential to provide valuable information regarding the effect of time on complex disease etiology. Yet, the majority of research focuses on variables collected from a single time point. This aim of this study was to test for main effects on a quantitative trait across time points using a constrained maximum-likelihood measured genotype approach. This method simultaneously accounts for all repeat measurements of a phenotype in families. We applied this method to systolic blood pressure (SBP) measurements from three time points using the Genetic Analysis Workshop 19 (GAW19) whole-genome sequence family simulated data set and 200 simulated replicates. Data consisted of 849 individuals from 20 extended Mexican American pedigrees. Comparisons were made among 3 statistical approaches: (a) constrained, where the effect of a variant or gene region on the mean trait value was constrained to be equal across all measurements; (b) unconstrained, where the variant or gene region effect was estimated separately for each time point; and (c) the average SBP measurement from three time points. These approaches were run for nine genetic variants with known effect sizes (\u3e0.001) for SBP variability and a known gene-centric kernel (MAP4)-based test under the GAW19 simulation model across 200 replicates

Research Experiences and Research‐Related Coursework in the Education of Doctors of Pharmacy

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/90119/1/phco.19.3.213.30931.pd

Two-particle irreducible effective action approach to nonlinear current conserving approximations in driven systems

Using closed-time path two-particle irreducible coarse-grained effective action (CTP 2PI CGEA) techniques, we study the response of an open interacting electronic system to time-dependent external electromagnetic fields. We show that the CTP 2PI CGEA is invariant under a simultaneous gauge transformation of the external field and the full Schwinger-Keldysh propagator, and that this property holds even when the loop expansion of the CTP 2PI CGEA is truncated at arbitrary order. The effective action approach provides a systematic way of calculating the propagator and response functions of the system, via the Schwinger-Dyson equation and the Bethe-Salpeter equations, respectively. We show that, due to the invariance of the CTP 2PI CGEA under external gauge transformations, the response functions calculated from it satisfy the Ward-Takahashi hierarchy, thus warranting the conservation of the electronic current beyond the expectation value level. We also clarify the connection between nonlinear response theory and the WT hierarchy, and discuss an example of an ad hoc approximation that violate it. These findings may be useful in the study of current fluctuations in correlated electronic pumping devices.Comment: 30 pages. Accepted for publication in JPC

Spin polarization induced by decoherence in a tunneling one-dimensional Rashba model

Basic questions on the nature of spin polarization in two terminal systems and the way in which decoherence breaks Time-Reversal Symmetry (TRS) are analyzed. We exactly solve several one-dimensional models of tunneling electrons and show the interplay of spin precession and decay of the wavefunction in either a U(1) magnetic field or an effective Spin-Orbit (SO) magnetic field. Spin polarization is clearly identified as the emergence of a spin component parallel to either magnetic field. We show that Onsager's reciprocity is fulfilled when time reversal symmetry is present and no spin polarization arises, no matter the barrier parameters or the SO strength. Introducing a Buttiker's decoherence probe, that preserves unitarity of time evolution, we show that breaking of TRS results in a strong spin polarization for realistic SO, and barrier strengths. We discuss the significance of these results as a very general scenario for the onset of the Chiral-Induced Spin Selectivity effect (CISS), now possibly matching experiments in a quantitative manner.Comment: 24 pages, 14 figure