Inelastic transport theory from first-principles: methodology and applications for nanoscale devices

We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts under nonequilibrium conditions. The method extends the density-functional codes SIESTA and TranSIESTA that use atomic basis sets. The inelastic conductance characteristics are calculated using the nonequilibrium Green's function formalism, and the electron-phonon interaction is addressed with perturbation theory up to the level of the self-consistent Born approximation. While these calculations often are computationally demanding, we show how they can be approximated by a simple and efficient lowest order expansion. Our method also addresses effects of energy dissipation and local heating of the junction via detailed calculations of the power flow. We demonstrate the developed procedures by considering inelastic transport through atomic gold wires of various lengths, thereby extending the results presented in [Frederiksen et al., Phys. Rev. Lett. 93, 256601 (2004)]. To illustrate that the method applies more generally to molecular devices, we also calculate the inelastic current through different hydrocarbon molecules between gold electrodes. Both for the wires and the molecules our theory is in quantitative agreement with experiments, and characterizes the system-specific mode selectivity and local heating.Comment: 24 pages, 17 figure

Computational reconstruction and analysis of structural models of avian cryptochrome 4

A recent study by Xu et al. (Nature,2021, 594, 535−540) provided strongevidence that cryptochrome 4 (Cry4) is a key protein to endow migratory birds with the magneticcompass sense. The investigation compared the magneticfield response of Cry4 from migratoryand nonmigratory bird species and suggested that a difference in magnetic sensitivity could exist.Thisfinding prompted an in-depth investigation into Cry4 protein differences on the structuraland dynamic levels. In the present study, the pigeon Cry4 (ClCry4) crystal structure was used toreconstruct the missing avian Cry4 protein structures via homology modeling for carefullyselected bird species. The reconstructed Cry4 structure from European robin, Eurasian blackcap,zebrafinch, chicken, and pigeon were subsequently simulated dynamically and analyzed. Thestudied avian Cry4 structures showflexibility in analogous regions pointing to similar activationmechanisms and/or signaling interaction partners. It can be concluded that the experimentallyrecorded difference in the magneticfield sensitivity of Cry4 from different birds is unlikely to bedue to solely intrinsic dynamics of the proteins but requires additional factors that have not yet been identified

Climate driven life histories: the case of the Mediterranean Storm petrel

Seabirds are affected by changes in the marine ecosystem. The influence of climatic factors on marine food webs can be reflected in long-term seabird population changes. We modelled the survival and recruitment of the Mediterranean storm petrel (Hydrobates pelagicus melitensis) using a 21-year mark-recapture dataset involving almost 5000 birds. We demonstrated a strong influence of prebreeding climatic conditions on recruitment age and of rainfall and breeding period conditions on juvenile survival. The results suggest that the juvenile survival rate of the Mediterranean subspecies may not be negatively affected by the predicted features of climate change, i.e., warmer summers and lower rainfall. Based on considerations of winter conditions in different parts of the Mediterranean, we were able to draw inferences about the wintering areas of the species for the first time

Measuring the Invisible Higgs Width at the 7 and 8 TeV LHC

The LHC is well on track toward the discovery or exclusion of a light Standard Model (SM)-like Higgs boson. Such a Higgs has a very small SM width and can easily have large branching fractions to physics beyond the SM, making Higgs decays an excellent opportunity to observe new physics. Decays into collider-invisible particles are particularly interesting as they are theoretically well motivated and relatively clean experimentally. In this work we estimate the potential of the 7 and 8 TeV LHC to observe an invisible Higgs branching fraction. We analyze three channels that can be used to directly study the invisible Higgs branching ratio at the 7 TeV LHC: an invisible Higgs produced in association with (i) a hard jet; (ii) a leptonic Z; and (iii) forward tagging jets. We find that the last channel, where the Higgs is produced via weak boson fusion, is the most sensitive, allowing branching fractions as small as 40% to be probed at 20 inverse fb for masses in the range between 120 and 170 GeV, including in particular the interesting region around 125 GeV. We provide an estimate of the 8 TeV LHC sensitivity to an invisibly-decaying Higgs produced via weak boson fusion and find that the reach is comparable to but not better than the reach at the 7 TeV LHC. We further estimate the discovery potential at the 8 TeV LHC for cases where the Higgs has substantial branching fractions to both visible and invisible final states.Comment: 23 pages, 7 figures. v2: version published in JHEP. 8 TeV analysis adde

A search for new MRI criteria for dissemination in space in subjects with a clinically isolated syndrome

The International Panel on the Diagnosis of Multiple Sclerosis (MS) incorporated the Barkhof/Tintoré (B/T) magnetic resonance criteria into their diagnostic scheme to provide evidence of dissemination in space of central nervous system lesions, a prerequisite for diagnosing MS in patients who present with clinically isolated syndromes (CIS). Although specific for MS, the B/T criteria were criticised for their low sensitivity and relative complexity in clinical use. We used lesion characteristics at onset from 349 CIS patients in logistic regression and recursive partitioning modelling in a search for simpler and more sensitive criteria, while maintaining current specificity. The resulting models, all based on the presence of periventricular and deep white matter lesions, performed roughly in agreement with the B/T criteria, but were unable to provide higher diagnostic accuracy based on information from a single scan. Apparently, findings from contrast-enhanced and follow-up magnetic resonance scans are needed to improve the diagnostic algorithm

Probing for Invisible Higgs Decays with Global Fits

We demonstrate by performing a global fit on Higgs signal strength data that large invisible branching ratios Br_{inv} for a Standard Model (SM) Higgs particle are currently consistent with the experimental hints of a scalar resonance at the mass scale m_h ~ 124 GeV. For this mass scale, we find Br_{inv} < 0.64 (95 % CL) from a global fit to individual channel signal strengths supplied by ATLAS, CMS and the Tevatron collaborations. Novel tests that can be used to improve the prospects of experimentally discovering the existence of a Br_{inv} with future data are proposed. These tests are based on the combination of all visible channel Higgs signal strengths, and allow us to examine the required reduction in experimental and theoretical errors in this data that would allow a more significantly bounded invisible branching ratio to be experimentally supported. We examine in some detail how our conclusions and method are affected when a scalar resonance at this mass scale has couplings deviating from the SM ones.Comment: 32pp, 15 figures v2: JHEP version, ref added & comment added after Eq.