Molecular Dynamics Study of Bamboo-like Carbon Nanotube Nucleation

MD simulations based on an empirical potential energy surface were used to study the nucleation of bamboo-like carbon nanotubes (BCNTs). The simulations reveal that inner walls of the bamboo structure start to nucleate at the junction between the outer nanotube wall and the catalyst particle. In agreement with experimental results, the simulations show that BCNTs nucleate at higher dissolved carbon concentrations (i.e., feedstock pressures) than those where non-bamboolike carbon nanotubes are nucleated

Weight function for the quantum affine algebra Uq(sl^3)U_q(\hat{sl}_3)

We give a precise expression for the universal weight function of the quantum affine algebra $U_q(\hat{sl}_3)$. The calculations use the technique of projecting products of Drinfeld currents on the intersections of Borel subalgebras.Comment: 28 page

Generalised CP and A4A_4 Family Symmetry

We perform a comprehensive study of family symmetry models based on $A_4$ combined with the generalised CP symmetry $H_{\rm{CP}}$. We investigate the lepton mixing parameters which can be obtained from the original symmetry $A_4\rtimes H_{\rm{CP}}$ breaking to different remnant symmetries in the neutrino and charged lepton sectors. We find that only one case is phenomenologically viable, namely $G^{\nu}_{\rm{CP}}\cong Z^{S}_2\times H^{\nu}_{\rm{CP}}$ in the neutrino sector and $G^{l}_{\rm{CP}}\cong Z^{T}_3\rtimes H^{l}_{\rm{CP}}$ in the charged lepton sector, leading to the prediction of no CP violation, namely $\delta_{CP}$ and the Majorana phases $\alpha_{21}$ and $\alpha_{31}$ are all equal to either zero or $\pi$. We then propose an effective supersymmetric model based on the symmetry $A_4\rtimes H_{\rm{CP}}$ in which trimaximal lepton mixing is predicted together with either zero CP violation or $\delta_{CP}\simeq\pm \pi/2$ with non-trivial Majorana phases. An ultraviolet completion of the effective model yields a neutrino mass matrix which depends on only three real parameters. As a result of this, all three CP phases and the absolute neutrino mass scale are determined, the atmospheric mixing angle is maximal, and the Dirac CP can either be preserved with $\delta_{CP}=0,\pi$ or maximally broken with $\delta_{CP}=\pm \pi /2$ and sharp predictions for the Majorana phases and neutrinoless double beta decay.Comment: 38 pages, 3 figure

Lifetimes of ultralong-range strontium Rydberg molecules in a dense BEC

The lifetimes and decay channels of ultralong-range Rydberg molecules created in a dense BEC are examined by monitoring the time evolution of the Rydberg population using field ionization. Studies of molecules with values of principal quantum number, $n$, in the range $n=49$ to $n=72$ that contain tens to hundreds of ground state atoms within the Rydberg electron orbit show that their presence leads to marked changes in the field ionization characteristics. The Rydberg molecules have lifetimes of $\sim1-5\,\mu$s, their destruction being attributed to two main processes: formation of Sr$^+_2$ ions through associative ionization, and dissociation induced through $L$-changing collisions. The observed loss rates are consistent with a reaction model that emphasizes the interaction between the Rydberg core ion and its nearest neighbor ground-state atom. The measured lifetimes place strict limits on the time scales over which studies involving Rydberg species in cold, dense atomic gases can be undertaken and limit the coherence times for such measurements.Comment: 9 pages, 8 figure

Generalized μ−τ\mu-\tau reflection symmetry and leptonic CP violation

We propose a generalized $\mu-\tau$ reflection symmetry to constrain the lepton flavor mixing parameters. We obtain a new correlation between the atmospheric mixing angle $\theta_{23}$ and the "Dirac" CP violation phase $\delta_{\rm CP}$. Only in a specific limit our proposed CP transformation reduces to standard $\mu-\tau$ reflection, for which $\theta_{23}$ and $\delta_{CP}$ are both maximal. The "Majorana" phases are predicted to lie at their CP-conserving values with important implications for the neutrinoless double beta decay rates. We also study the phenomenological implications of our scheme for present and future neutrino oscillation experiments including T2K, NO$\nu$A and DUNE.Comment: 14 pages, 9 figures, latex, Final version to appear in Physics Letters

Charmonium properties in hot quenched lattice QCD

We study the properties of charmonium states at finite temperature in quenched QCD on large and fine isotropic lattices. We perform a detailed analysis of charmonium correlation and spectral functions both below and above $T_c$. Our analysis suggests that both S wave states ($J/\psi$ and $\eta_c$) and P wave states ($\chi_{c0}$ and $\chi_{c1}$) disappear already at about $1.5 T_c$. The charm diffusion coefficient is estimated through the Kubo formula and found to be compatible with zero below $T_c$ and approximately $1/\pi T$ at $1.5 T_c\lesssim T\lesssim 3 T_c$.Comment: 32 pages, 19 figures, typo corrected, discussions on isotropic vs anisotropic lattices expanded, published versio

Analytical Gradients for Projection-Based Wavefunction-in-DFT Embedding

Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction method while the remainder of the system is described at the level of density functional theory. Here, we present the derivation, implementation, and numerical demonstration of analytical nuclear gradients for projection-based wavefunction-in-density functional theory (WF-in-DFT) embedding. The gradients are formulated in the Lagrangian framework to enforce orthogonality, localization, and Brillouin constraints on the molecular orbitals. An important aspect of the gradient theory is that WF contributions to the total WF-in-DFT gradient can be simply evaluated using existing WF gradient implementations without modification. Another simplifying aspect is that Kohn-Sham (KS) DFT contributions to the projection-based embedding gradient do not require knowledge of the WF calculation beyond the relaxed WF density. Projection-based WF-in-DFT embedding gradients are thus easily generalized to any combination of WF and KS-DFT methods. We provide numerical demonstration of the method for several applications, including calculation of a minimum energy pathway for a hydride transfer in a cobalt-based molecular catalyst using the nudged-elastic-band method at the CCSD-in-DFT level of theory, which reveals large differences from the transition state geometry predicted using DFT.Comment: 15 pages, 4 figure