Numerical solutions of the orbital equations for diatomic molecules

A basis of Hermite splines is used in conjunction with the collocation method to solve the orbital equations for diatomic molecules. Accurate solutions of the Hartree-Fock equations are obtained using iterative methods over most regions of space, while solving the equations by Gaussian elimination near the nuclear centres. In order to improve the speed and accuracy of our iterative scheme, a new self-adjoint form of the Hartree-Fock equation is derived. Using this new equation, our iterative subroutines solve the Hartree-Fock equations to one part in 10⁶. The Gaussian elimination routines are accurate to better than one part in 10⁸.     

Asymptotic enumeration of sparse 2‐connected graphs

We determine an asymptotic formula for the number of labelled 2‐connected (simple) graphs on n vertices and m edges, provided that m ‐ n →∞ and m = O(nlog n) as n →∞. This is the entire range of m not covered by previous results. The proof involves determining properties of the core and kernel of random graphs with minimum degree at least 2. The case of 2‐edge‐connectedness is treated similarly. We also obtain formulae for the number of 2‐connected graphs with given degree sequence for most (“typical”) sequences. Our main result solves a problem of Wright from 1983. © 2012 Wiley Periodicals, Inc. Random Struct. Alg., 2013     

Decomposition model for phonon thermal conductivity of a monatomic lattice

An analytical treatment of decomposition of the phonon thermal conductivity of a crystal with a monatomic unit cell is developed on the basis of a two-stage decay of the heat current autocorrelation function observed in molecular dynamics simulations. It is demonstrated that the contributions from the acoustic short- and long-range phonon modes to the total phonon thermal conductivity can be presented in the form of simple kinetic formulas, consisting of products of the heat capacity and the average relaxation time of the considered phonon modes as well as the square of the average phonon velocity. On the basis of molecular dynamics calculations of the heat current autocorrelation function, this treatment allows for a self-consistent numerical evaluation of the aforementioned variables. In addition, the presented analysis allows, within the Debye approximation, for the identification of the temperature range where classical molecular dynamics simulations can be employed for the prediction of phonon thermal transport properties. As a case example, Cu is considered.     

T-odd momentum correlation in radiative β decay

The triple-product correlations observable in ordinary neutron or nuclear beta decay are all naively T violating and can connect, through an assumption of CPT invariance, to constraints on sources of CP violation beyond the Standard Model. They are also spin dependent. In this context the study of radiative beta decay opens a new possibility, in that a triple-product correlation can be constructed from momenta alone. Consequently its measurement would constrain new spin-independent sources of CP violation. We will describe these in light of the size of the triple momentum correlation in the decay rate arising from electromagnetic final-state interactions in the Standard Model. Our expression for the corresponding T-odd asymmetry is exact in ${\cal O}(\alpha)$ up to terms of recoil order, and we evaluate it numerically under various kinematic conditions. We consider the pattern of the asymmetries in nuclear β decays and show that the asymmetry can be suppressed in particular cases, facilitating searches for new sources of CP violation in such processes.     

Structural and Functional Consequences of the Weak Binding of Chlorin e6 to Bovine Rhodopsin

The chlorophyll‐derivative chlorin e6 (Ce6) identified in the retinas of deep‐sea ocean fish is proposed to play a functional role in red bioluminescence detection. Fluorescence and ¹H NMR spectroscopy studies with the bovine dim‐light photoreceptor, rhodopsin, indicate that Ce6 weakly binds to it with μm affinity. Absorbance spectra prove that red light sensitivity enhancement is not brought about by a shift in the absorbance maximum of rhodopsin. ¹⁹F NMR experiments with samples where ¹⁹F labels are either placed at the cytoplasmic binding site or incorporated as fluorinated retinal indicate that the cytoplasmic domain is highly perturbed by binding, while little to no changes are detected near the retinal. Binding of Ce6 also inhibits G‐protein activation. Chemical shift changes in ¹H‐¹⁵N NMR spectroscopy of ¹⁵N‐Trp labeled bovine rhodopsin reveal that Ce6 binding perturbs the entire structure. These results provide experimental evidence that Ce6 is an allosteric modulator of rhodopsin.     

An integrated optical coupler used in a fibre interferometry system for on-line surface measurements

In this paper, an integrated optical (IO) coupler produced using the technique of silica-on-silicon was described. A fibre interferometry system using the IO coupler was then developed and its performance was tested. The environmental noise and disturbances in this system were reduced significantly after combining a reference interferometer and an all fibre polarisation scrambler so as to produce good stability and repeatability. Furthermore, the measurement mirror was mounted on a piezoelectric transducer (PZT) and disturbances were introduced in the system in order to simulate on-line surface measurements. Both a commercial fibre and the IO couplers were compared using this method. Better experimental results were achieved when the system using the IO coupler than using the fibre one.     

Structured codes improve the Bennett-Brassard-84 quantum key rate

A central goal in information theory and cryptography is finding simple characterizations of optimal communication rates under various restrictions and security requirements. Ideally, the optimal key rate for a quantum key distribution (QKD) protocol would be given by a single-letter formula involving optimization over a single use of an effective channel. We explore the possibility of such a formula for the simplest and most widely used QKD protocol, Bennnett-Brassard-84 with one-way classical postprocessing. We show that a conjectured single-letter formula is false, uncovering a deep ignorance about good private codes and exposing unfortunate complications in the theory of QKD. These complications are not without benefit-with added complexity comes better key rates than previously thought possible. The threshold for secure key generation improves from a bit error rate of 0.124 to 0.129.