Orientational Melting in Carbon Nanotube Ropes

Using Monte Carlo simulations, we investigate the possibility of an orientational melting transition within a "rope" of (10,10) carbon nanotubes. When twisting nanotubes bundle up during the synthesis, orientational dislocations or twistons arise from the competition between the anisotropic inter-tube interactions, which tend to align neighboring tubes, and the torsion rigidity that tends to keep individual tubes straight. We map the energetics of a rope containing twistons onto a lattice gas model and find that the onset of a free "diffusion" of twistons, corresponding to orientational melting, occurs at T_OM > 160 K.Comment: 4 page LaTeX file with 3 figures (10 PostScript files

Charge and Orbital Ordering and Spin State Transition Driven by Structural Distortion in YBaCo_2O_5

We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site Coulomb interaction. Co^{2+} and Co^{3+} ions are found to be in the high spin (HS) and intermediate spin (IS) state, respectively. It is considered that the tetragonal to orthorhombic structural transition is responsible for the ordering phenomena and the spin states of Co ions. The large contribution of the orbital moment to the total magnetic moment indicates that the spin-orbit coupling is also important in YBaCo_2O_5.Comment: 4 pages including 4 figures, Submitted to Phys. Rev. Let

Temporal Correlations and Persistence in the Kinetic Ising Model: the Role of Temperature

We study the statistical properties of the sum $S_t=\int_{0}^{t}dt' \sigma_{t'}$, that is the difference of time spent positive or negative by the spin $\sigma_{t}$, located at a given site of a $D$-dimensional Ising model evolving under Glauber dynamics from a random initial configuration. We investigate the distribution of $S_{t}$ and the first-passage statistics (persistence) of this quantity. We discuss successively the three regimes of high temperature ($T>T_{c}$), criticality ($T=T_c$), and low temperature ($T<T_{c}$). We discuss in particular the question of the temperature dependence of the persistence exponent $\theta$, as well as that of the spectrum of exponents $\theta(x)$, in the low temperature phase. The probability that the temporal mean $S_t/t$ was always larger than the equilibrium magnetization is found to decay as $t^{-\theta-\frac12}$. This yields a numerical determination of the persistence exponent $\theta$ in the whole low temperature phase, in two dimensions, and above the roughening transition, in the low-temperature phase of the three-dimensional Ising model.Comment: 21 pages, 11 PostScript figures included (1 color figure

Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation

Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for silicon nanocrystals of more than millions atoms with the transferable tight-binding Hamiltonian. The efficiency of parallelism is perfect, 98.8 %, and the method is the most suitable to parallel computation. The elapse time for a system of $2\times 10^6$ atoms is 3.0 minutes by a computer system of 64 processors of SGI Origin 3800. The calculated results are in good agreement with the results of the exact diagonalization, with an error of 2 % for the lattice constant and errors less than 10 % for elastic constants.Comment: 5 pages, 3 figure

Half-metallic antiferromagnets in double perovskites: LaAVRuO6_6 (A=Ca, Sr, and Ba)

Based on the theoretical exploration of electronic structures, we propose that the ordered double perovskites LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ (001) superlattice (A = Ca, Sr and Ba) are strong candidates for half-metallic (HM) antiferromagnets (AFMs). %LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ have the %100% spin polarizations at the Fermi level but with zero %total magnetic moments. We have shown that the HM-AFM nature in LaAVRuO$_6$ is very robust regardless of (i) divalent ion replacement at A-sites, (ii) oxygen site relaxation, (iii) the inclusion of the Coulomb correlation, and (iv) cation disorder. A type of the double exchange interaction is expected to be responsible for the half-metallicity and the antiferromagnetism in these systems.Comment: 4 pages, 4 figure

Testing Magnetic Field Models for the Class 0 Protostar L1527

For the Class 0 protostar, L1527, we compare 131 polarization vectors from SCUPOL/JCMT, SHARP/CSO and TADPOL/CARMA observations with the corresponding model polarization vectors of four ideal-MHD, non-turbulent, cloud core collapse models. These four models differ by their initial magnetic fields before collapse; two initially have aligned fields (strong and weak) and two initially have orthogonal fields (strong and weak) with respect to the rotation axis of the L1527 core. Only the initial weak orthogonal field model produces the observed circumstellar disk within L1527. This is a characteristic of nearly all ideal-MHD, non-turbulent, core collapse models. In this paper we test whether this weak orthogonal model also has the best agreement between its magnetic field structure and that inferred from the polarimetry observations of L1527. We found that this is not the case; based on the polarimetry observations the most favored model of the four is the weak aligned model. However, this model does not produce a circumstellar disk, so our result implies that a non-turbulent, ideal-MHD global collapse model probably does not represent the core collapse that has occurred in L1527. Our study also illustrates the importance of using polarization vectors covering a large area of a cloud core to determine the initial magnetic field orientation before collapse; the inner core magnetic field structure can be highly altered by a collapse and so measurements from this region alone can give unreliable estimates of the initial field configuration before collapse.Comment: 43 pages, 9 figures, 4 tables. Accepted by the Astrophysical Journa

Dynamic ploidy changes drive fluconazole resistance in human cryptococcal meningitis.

BACKGROUND: Cryptococcal meningitis (CM) causes an estimated 180,000 deaths annually, predominantly in sub-Saharan Africa, where most patients receive fluconazole (FLC) monotherapy. While relapse after FLC monotherapy with resistant strains is frequently observed, the mechanisms and impact of emergence of FLC resistance in human CM are poorly understood. Heteroresistance (HetR) - a resistant subpopulation within a susceptible strain - is a recently described phenomenon in Cryptococcus neoformans (Cn) and Cryptococcus gattii (Cg), the significance of which has not previously been studied in humans. METHODS: A cohort of 20 patients with HIV-associated CM in Tanzania was prospectively observed during therapy with either FLC monotherapy or in combination with flucytosine (5FC). Total and resistant subpopulations of Cryptococcus spp. were quantified directly from patient cerebrospinal fluid (CSF). Stored isolates underwent whole genome sequencing and phenotypic characterization. RESULTS: Heteroresistance was detectable in Cryptococcus spp. in the CSF of all patients at baseline (i.e., prior to initiation of therapy). During FLC monotherapy, the proportion of resistant colonies in the CSF increased during the first 2 weeks of treatment. In contrast, no resistant subpopulation was detectable in CSF by day 14 in those receiving a combination of FLC and 5FC. Genomic analysis revealed high rates of aneuploidy in heteroresistant colonies as well as in relapse isolates, with chromosome 1 (Chr1) disomy predominating. This is apparently due to the presence on Chr1 of ERG11, which is the FLC drug target, and AFR1, which encodes a drug efflux pump. In vitro efflux levels positively correlated with the level of heteroresistance. CONCLUSION: Our findings demonstrate for what we believe is the first time the presence and emergence of aneuploidy-driven FLC heteroresistance in human CM, association of efflux levels with heteroresistance, and the successful suppression of heteroresistance with 5FC/FLC combination therapy. FUNDING: This work was supported by the Wellcome Trust Strategic Award for Medical Mycology and Fungal Immunology 097377/Z/11/Z and the Daniel Turnberg Travel Fellowship

Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study

The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations. In the high density regime the effects of backflow dominate over those due to three-body correlations, but the relative importance of the latter increases as the density decreases. Since the backflow correlations vary the nodes of the trial function, this leads to improved energies in the fixed-node diffusion Monte Carlo calculations. The effects are comparable to those found for the two-dimensional electron gas, leading to much improved variational energies and fixed-node diffusion energies equal to the release-node energies of Ceperley and Alder within statistical and systematic errors.Comment: 14 pages, 5 figures, submitted to Physical Review

Negative modes in the four-dimensional stringy wormholes

We study the Giddings-Strominger wormholes in string theories. We found negative modes among O(4)-symmetric fluctuations about the non-singular wormhole background. Hence the stringy wormhole contribution to the euclidean functional integral is purely imaginary. This means that the stringy wormhole is a bounce (not an instanton) and describes the nucleation and growth of wormholes in the Minkowski spacetime.Comment: 12 pages 2 figures, RevTe