3,670 research outputs found
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 polarizations as a function
of time. It is found that the signal-to-noise ratio for a coherent,
-{\rm s} integration with LIGO II scales as for a star at 1 {\rm kpc} with angular velocity
. 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 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 in the DTT, and that the DTT allows for a value of
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 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
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