Large radius exciton in single-walled carbon nanotubes

The spectrum of large radius exciton in an individual semiconducting single-walled carbon nanotube (SWCNT) is described within the framework of elementary potential model, in which exciton is modeled as bound state of two oppositely charged quasi-particles confined on the tube surface. Due to the parity of the interaction potential the exciton states split into the odd and even series. It is shown that for the bare and screened Coulomb electron-hole (e-h) potentials the binding energy of even excitons in the ground state well exceeds the energy gap. The factors preventing the collapse of single-electron states in isolated semiconducting SWCNTs are discussed.Comment: 14 pages, 1 figure, 5 table

The structures of Micrococcus lysodeikticus catalase, its ferryl intermediate (compound II) and NADPH complex

The crystal structure of the bacterial catalase from Micrococcus lysodeikticus has been refined using the gene-derived sequence both at 0.88 Angstrom resolution using data recorded at 110 K and at 1.5 Angstrom resolution with room-temperature data. The atomic resolution structure has been refined with individual anisotropic atomic thermal parameters. This has revealed the geometry of the haem and surrounding protein, including many of the H atoms, with unprecedented accuracy and has characterized functionally important hydrogen-bond interactions in the active site. The positions of the H atoms are consistent with the enzymatic mechanism previously suggested for beef liver catalase. The structure reveals that a 25 Angstrom long channel leading to the haem is filled by partially occupied water molecules, suggesting an inherent facile access to the active site. In addition, the structures of the ferryl intermediate of the catalase, the so-called compound II, at 1.96 Angstrom resolution and the catalase complex with NADPH at 1.83 Angstrom resolution have been determined. Comparison of compound II and the resting state of the enzyme shows that the binding of the O atom to the iron (bond length 1.87 Angstrom) is associated with increased haem bending and is accompanied by a distal movement of the iron and the side chain of the proximal tyrosine. Finally, the structure of the NADPH complex shows that the cofactor is bound to the molecule in an equivalent position to that found in beef liver catalase, but that only the adenine part of NADPH is visible in the present structure

Scattering theory on graphs (2): the Friedel sum rule

We consider the Friedel sum rule in the context of the scattering theory for the Schr\"odinger operator -\Dc_x^2+V(x) on graphs made of one-dimensional wires connected to external leads. We generalize the Smith formula for graphs. We give several examples of graphs where the state counting method given by the Friedel sum rule is not working. The reason for the failure of the Friedel sum rule to count the states is the existence of states localized in the graph and not coupled to the leads, which occurs if the spectrum is degenerate and the number of leads too small.Comment: 20 pages, LaTeX, 6 eps figure

Weakly coupled states on branching graphs

We consider a Schr\"odinger particle on a graph consisting of $\,N\,$ links joined at a single point. Each link supports a real locally integrable potential $\,V_j\,$; the self--adjointness is ensured by the $\,\delta\,$ type boundary condition at the vertex. If all the links are semiinfinite and ideally coupled, the potential decays as $\,x^{-1-\epsilon}$ along each of them, is non--repulsive in the mean and weak enough, the corresponding Schr\"odinger operator has a single negative eigenvalue; we find its asymptotic behavior. We also derive a bound on the number of bound states and explain how the $\,\delta\,$ coupling constant may be interpreted in terms of a family of squeezed potentials.Comment: LaTeX file, 7 pages, no figure

Operator interpretation of resonances generated by some operator matrices

We consider the analytic continuation of the transfer function for a 2x2 matrix Hamiltonian into the unphysical sheets of the energy Riemann surface. We construct a family of non-selfadjoint operators which reproduce certain parts of the transfer-function spectrum including resonances situated on the unphysical sheets neighboring the physical sheet. On this basis, completeness and basis properties for the root vectors of the transfer function (including those for the resonances) are proved.Comment: LaTeX, 15 pages, no figures; Contribution to Proceedings of the Mark Krein International Conference on Operator Theory and Applications, Odessa, August 18-22, 199

Thermodynamic properties and electrical conductivity of strongly correlated plasma media

We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the Wigner representation of quantum mechanics. We report the calculation of the deuterium compression quasi-isentrope in good agreement with experiments. We also solve the Wigner-Liouville equation of dense degenerate hydrogen calculating the initial equilibrium state by the PIMC method. The obtained particle trajectories determine the momentum-momentum correlation functions and the electrical conductivity and are compared with available theories and simulations

Scattering theory on graphs

We consider the scattering theory for the Schr\"odinger operator -\Dc_x^2+V(x) on graphs made of one-dimensional wires connected to external leads. We derive two expressions for the scattering matrix on arbitrary graphs. One involves matrices that couple arcs (oriented bonds), the other involves matrices that couple vertices. We discuss a simple way to tune the coupling between the graph and the leads. The efficiency of the formalism is demonstrated on a few known examples.Comment: 21 pages, LaTeX, 10 eps figure

Dielectric function of a two-component plasma including collisions

A multiple-moment approach to the dielectric function of a dense non-ideal plasma is treated beyond RPA including collisions in Born approximation. The results are compared with the perturbation expansion of the Kubo formula. Sum rules as well as Ward identities are considered. The relations to optical properties as well as to the dc electrical conductivity are pointed out.Comment: latex, 10 pages, 7 figures in ps forma

Band spectra of rectangular graph superlattices

We consider rectangular graph superlattices of sides l1, l2 with the wavefunction coupling at the junctions either of the delta type, when they are continuous and the sum of their derivatives is proportional to the common value at the junction with a coupling constant alpha, or the "delta-prime-S" type with the roles of functions and derivatives reversed; the latter corresponds to the situations where the junctions are realized by complicated geometric scatterers. We show that the band spectra have a hidden fractal structure with respect to the ratio theta := l1/l2. If the latter is an irrational badly approximable by rationals, delta lattices have no gaps in the weak-coupling case. We show that there is a quantization for the asymptotic critical values of alpha at which new gap series open, and explain it in terms of number-theoretic properties of theta. We also show how the irregularity is manifested in terms of Fermi-surface dependence on energy, and possible localization properties under influence of an external electric field. KEYWORDS: Schroedinger operators, graphs, band spectra, fractals, quasiperiodic systems, number-theoretic properties, contact interactions, delta coupling, delta-prime coupling.Comment: 16 pages, LaTe

A bootstrap method for sum-of-poles approximations

A bootstrap method is presented for finding efficient sum-of-poles approximations of causal functions. The method is based on a recursive application of the nonlinear least squares optimization scheme developed in (Alpert et al. in SIAM J. Numer. Anal. 37:1138–1164, 2000), followed by the balanced truncation method for model reduction in computational control theory as a final optimization step. The method is expected to be useful for a fairly large class of causal functions encountered in engineering and applied physics. The performance of the method and its application to computational physics are illustrated via several numerical examples