Structure determination from powder data : Mogul and CASTEP

When solving the crystal structure of complex molecules from powder data, accurately locating the global minimum can be challenging, particularly where the number of internal degrees of freedom is large. The program Mogul provides a convenient means to access typical torsion angle ranges for fragments related to the molecule of interest. The impact that the application of modal torsion angle constraints has on the structure determination process of two structure solution attempts using DASH is presented. Once solved, accurate refinement of a molecular structure against powder data can also present challenges. Geometry optimisation using density functional theory in CASTEP is shown to be an effective means to locate hydrogen atom positions reliably and return a more accurate description of molecular conformation and intermolecular interactions than global optimisation and Rietveld refinement alone

Superfluidity of bosons on a deformable lattice

We study the superfluid properties of a system of interacting bosons on a lattice which, moreover, are coupled to the vibrational modes of this lattice, treated here in terms of Einstein phonon model. The ground state corresponds to two correlated condensates: that of the bosons and that of the phonons. Two competing effects determine the common collective soundwave-like mode with sound velocity $v$, arising from gauge symmetry breaking: i) The sound velocity $v_0$ (corresponding to a weakly interacting Bose system on a rigid lattice) in the lowest order approximation is reduced due to reduction of the repulsive boson-boson interaction, arising from the attractive part of phonon mediated interaction in the static limit. ii) the second order correction to the sound velocity is enhanced as compared to the one of bosons on a rigid lattice when the the boson-phonon interaction is switched on due to the retarded nature of phonon mediated interaction. The overall effect is that the sound velocity is practically unaffected by the coupling with phonons, indicating the robustness of the superfluid state. The induction of a coherent state in the phonon system, driven by the condensation of the bosons could be of experimental significance, permitting spectroscopic detections of superfluid properties of the bosons. Our results are based on an extension of the Beliaev - Popov formalism for a weakly interacting Bose gas on a rigid lattice to that on a deformable lattice with which it interacts.Comment: 12 pages, 14 figures, to appear in Phys. Rev.

Collective and single-particle excitations in 2D dipolar Bose gases

The Berezinskii-Kosterlitz-Thouless transition in 2D dipolar systems has been studied recently by path integral Monte Carlo (PIMC) simulations [A. Filinov et al., PRL 105, 070401 (2010)]. Here, we complement this analysis and study temperature-coupling strength dependence of the density (particle-hole) and single-particle (SP) excitation spectra both in superfluid and normal phases. The dynamic structure factor, S(q,omega), of the longitudinal excitations is rigorously reconstructed with full information on damping. The SP spectral function, A(q,omega), is worked out from the one-particle Matsubara Green's function. A stochastic optimization method is applied for reconstruction from imaginary times. In the superfluid regime sharp energy resonances are observed both in the density and SP excitations. The involved hybridization of both spectra is discussed. In contrast, in the normal phase, when there is no coupling, the density modes, beyond acoustic phonons, are significantly damped. Our results generalize previous zero temperature analyses based on variational many-body wavefunctions [F. Mazzanti et al., PRL 102, 110405 (2009), D. Hufnagl et al., PRL 107, 065303 (2011)], where the underlying physics of the excitation spectrum and the role of the condensate has not been addressed.Comment: 27 pages, 15 figures, 7 table

Conserving Gapless Mean-Field Theory for Bose-Einstein Condensates

We formulate a conserving gapless mean-field theory for Bose-Einstein condensates on the basis of a Luttinger-Ward thermodynamic functional. It is applied to a weakly interacting uniform gas with density $n$ and s-wave scattering length $a$ to clarify its fundamental thermodynamic properties. It is found that the condensation here occurs as a first-order transition. The shift of the transition temperature $\Delta T_c$ from the ideal-gas result $T_{0}$ is positive and given to the leading order by $\Delta T_c = 2.33a n^{1/3}T_0$, in agreement with a couple of previous estimates. The theory is expected to form a new theoretical basis for trapped Bose-Einstein condensates at finite temperatures.Comment: Minor errors remove

Calibration of <i>Herschel</i> SPIRE FTS observations at different spectral resolutions

The SPIRE Fourier Transform Spectrometer on-board the Herschel Space Observatory had two standard spectral resolution modes for science observations: high resolution (HR) and low resolution (LR), which could also be performed in sequence (H+LR). A comparison of the HR and LR resolution spectra taken in this sequential mode revealed a systematic discrepancy in the continuum level. Analysing the data at different stages during standard pipeline processing demonstrates that the telescope and instrument emission affect HR and H+LR observations in a systematically different way. The origin of this difference is found to lie in the variation of both the telescope and instrument response functions, while it is triggered by fast variation of the instrument temperatures. As it is not possible to trace the evolution of the response functions using housekeeping data from the instrument subsystems, the calibration cannot be corrected analytically. Therefore, an empirical correction for LR spectra has been developed, which removes the systematic noise introduced by the variation of the response functions

Effective field theory and dispersion law of the phonons of a non-relativistic superfluid

We study the recently proposed effective field theory for the phonon of an arbitrary non-relativistic superfluid. After computing the one-loop phonon self-energy, we obtain the low temperature T contributions to the phonon dispersion law at low momentum, and see that the real part of those can be parametrized as a thermal correction to the phonon velocity. Because the phonons are the quanta of the sound waves, at low momentum their velocity should agree with the speed of sound. We find that our results match at order T^4ln(T) with those predicted by Andreev and Khalatnikov for the speed of sound, derived from the superfluid hydrodynamical equations and the phonon kinetic theory. We get also higher order corrections of order T^4, which are not reproduced pushing naively the kinetic theory computation. Finally, as an application, we consider the cold Fermi gas in the unitarity limit, and find a universal expression for the low T relative correction to the speed of sound for these systems.Comment: 14 pages, 2 figures. References adde

Fluctuating and dissipative dynamics of dark solitons in quasi-condensates

The fluctuating and dissipative dynamics of matter-wave dark solitons within harmonically trapped, partially condensed Bose gases is studied both numerically and analytically. A study of the stochastic Gross-Pitaevskii equation, which correctly accounts for density and phase fluctuations at finite temperatures, reveals dark soliton decay times to be lognormally distributed at each temperature, thereby characterizing the previously predicted long lived soliton trajectories within each ensemble of numerical realizations (S.P. Cockburn {\it et al.}, Phys. Rev. Lett. 104, 174101 (2010)). Expectation values for the average soliton lifetimes extracted from these distributions are found to agree well with both numerical and analytic predictions based upon the dissipative Gross-Pitaevskii model (with the same {\it ab initio} damping). Probing the regime for which $0.8 k_{B}T < \mu < 1.6 k_{B}T$, we find average soliton lifetimes to scale with temperature as $\tau\sim T^{-4}$, in agreement with predictions previously made for the low-temperature regime $k_{B}T\ll\mu$. The model is also shown to capture the experimentally-relevant decrease in the visibility of an oscillating soliton due to the presence of background fluctuations.Comment: 17 pages, 14 figure

Reflection and Refraction of Bose-condensate Excitations

We investigate the transmission and reflection of Bose-condensate excitations in the low energy limit across a potential barrier separating two condensates with different densities. The Bogoliubov excitation in the low energy limit has the incident angle where the perfect transmission occurs. This condition corresponds to the Brewster's law for the electromagnetic wave. The total internal reflection of the Bogoliubov excitation is found to occur at a large incident angle in the low energy limit. The anomalous tunneling named by Kagan et al. [Yu. Kagan et al., Phys. Rev. Lett., 90, 130402 (2003)] can be understood in terms of the impedance matching. In the case of the normal incidence, comparison with the results in Tomonaga-Luttinger liquids is made.Comment: 23 pages, 5 figure

GDASH: a grid-enabled program for structure solution from powder diffraction data

The simulated annealing approach to structure solution from powder diffraction data, as implemented in the DASH program, is easily amenable to parallelization at the individual run level. Very large scale increases in speed of execution can therefore be achieved by distributing individual DASH runs over a network of computers. The GDASH program achieves this by packaging DASH in a form that enables it to run under the Univa UD Grid MP system, which harnesses networks of existing computing resources to perform calculations