Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles molecular dynamics simulations using plane wave pseudopotential electronic structure methods that are stable and energy conserving also under incomplete and approximate self-consistency convergence. An implementation of the method within the planewave basis set is presented and the accuracy and efficiency is demonstrated both for semi-conductor and metallic materials.Comment: 6 pages, 3 figure

Resistance noise at the metal-insulator transition in thermochromic VO2 films

Thermochromic VO2 films were prepared by reactive DC magnetron sputtering onto heated sapphire substrates and were used to make 100-nm-thick samples that were 10 {\mu}m wide and 100 micron long. The resistance of these samples changed by a factor of about 2000 in the 50 < Ts < 70 C range of temperature Ts around the "critical" temperature Tc between a low-temperature semiconducting phase and a high-temperature metallic-like phase of VO2. Power density spectra S(f) were extracted for resistance noise around Tc and demonstrated unambiguous 1/f behavior. Data on S(10Hz)/Rs^2 scaled as Rs^x, where Rs is sample resistance; the noise exponent x was -2.6 for Ts Tc. These exponents can be reconciled with the Pennetta-Trefan-Reggiani theory [C. Pennetta, G. Trefanan, and L. Reggiani, Phys. Rev. Lett. 85, 5238 (2000)] for lattice percolation with switching disorder ensuing from random defect generation and healing in steady state. Our work hence highlights the dynamic features of the percolating semiconducting and metallic-like regions around Tc in thermochromic VO2 films.Comment: submitted for publication, this topic is condensed matter physic

A Spatial Analysis of Rift Valley Fever Virus Seropositivity in Domestic Ruminants in Tanzania

Rift Valley fever (RVF) is an acute arthropod-borne viral zoonotic disease primarily occurring in Africa. Since RVF-like disease was reported in Tanzania in 1930, outbreaks of the disease have been reported mainly from the eastern ecosystem of the Great Rift Valley. This cross-sectional study was carried out to describe the variation in RVF virus (RVFV) seropositivity in domestic ruminants between selected villages in the eastern and western Rift Valley ecosystems in Tanzania, and identify potential risk factors. Three study villages were purposively selected from each of the two Rift Valley ecosystems. Serum samples from randomly selected domestic ruminants (n = 1,435) were tested for the presence of specific immunoglobulin G (IgG) and M (IgM), using RVF enzyme-linked immunosorbent assay methods. Mixed effects logistic regression modelling was used to investigate the association between potential risk factors and RVFV seropositivity. The overall RVFV seroprevalence (n = 1,435) in domestic ruminants was 25.8% and species specific seroprevalence was 29.7%, 27.7% and 22.0% in sheep (n = 148), cattle (n = 756) and goats (n = 531), respectively. The odds of seropositivity were significantly higher in animals sampled from the villages in the eastern than those in the western Rift Valley ecosystem (OR = 1.88, CI: 1.41, 2.51; p<0.001), in animals sampled from villages with soils of good than those with soils of poor water holding capacity (OR = 1.97; 95% CI: 1.58, 3.02; p< 0.001), and in animals which had been introduced than in animals born within the herd (OR = 5.08, CI: 2.74, 9.44; p< 0.001). Compared with animals aged 1-2 years, those aged 3 and 4-5 years had 3.40 (CI: 2.49, 4.64; p< 0.001) and 3.31 (CI: 2.27, 4.82, p< 0.001) times the odds of seropositivity. The findings confirm exposure to RVFV in all the study villages, but with a higher prevalence in the study villages from the eastern Rift Valley ecosystem

Correlation effects and the high-frequency spin susceptibility of an electron liquid: Exact limits

Spin correlations in an interacting electron liquid are studied in the high-frequency limit and in both two and three dimensions. The third-moment sum rule is evaluated and used to derive exact limiting forms (at both long- and short-wavelengths) for the spin-antisymmetric local-field factor, $\lim_{\omega \to \infty}G_-({\bf q, \omega})$. In two dimensions $\lim_{\omega \to \infty}G_-({\bf q, \omega})$ is found to diverge as $1/q$ at long wavelengths, and the spin-antisymmetric exchange-correlation kernel of time-dependent spin density functional theory diverges as $1/q^2$ in both two and three dimensions. These signal a failure of the local-density approximation, one that can be redressed by alternative approaches.Comment: 5 page

Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory

A non-linear conjugate gradient optimization scheme is used to obtain excitation energies within the Random Phase Approximation (RPA). The solutions to the RPA eigenvalue equation are located through a variational characterization using a modified Thouless functional, which is based upon an asymmetric Rayleigh quotient, in an orthogonalized atomic orbital representation. In this way, the computational bottleneck of calculating molecular orbitals is avoided. The variational space is reduced to the physically-relevant transitions by projections. The feasibility of an RPA implementation scaling linearly with system size, N, is investigated by monitoring convergence behavior with respect to the quality of initial guess and sensitivity to noise under thresholding, both for well- and ill-conditioned problems. The molecular- orbital-free algorithm is found to be robust and computationally efficient providing a first step toward a large-scale, reduced complexity calculation of time-dependent optical properties and linear response. The algorithm is extensible to other forms of time-dependent perturbation theory including, but not limited to, time-dependent Density Functional theory.Comment: 9 pages, 7 figure

Optomagnetic composite medium with conducting nanoelements

A new type of metal-dielectric composites has been proposed that is characterised by a resonance-like behaviour of the effective permeability in the infrared and visible spectral ranges. This material can be referred to as optomagnetic medium. The analytical formalism developed is based on solving the scattering problem for considered inclusions with impedance boundary condition, which yields the current and charge distributions within the inclusions. The presence of the effective magnetic permeability and its resonant properties lead to novel optical effects and open new possible applications.Comment: 48 pages, 13 figures. accepted to Phys. Rev. B; to appear vol. 66, 200

Effective one-dimensionality of AC hopping conduction in the extreme disorder limit

It is argued that in the limit of extreme disorder AC hopping is dominated by "percolation paths". Modelling a percolation path as a one-dimensional path with a sharp jump rate cut-off leads to an expression for the universal AC conductivity, that fits computer simulations in two and three dimensions better than the effective medium approximation.Comment: 6 postscript figure