Effect of pairing fluctuations on low-energy electronic spectra in cuprate superconductors

We describe here a minimal theory of tight-binding electrons moving on the square planar Cu lattice of the hole-doped cuprates and mixed quantum mechanically with their own Cooper pairs. The superconductivity occurring at the transition temperature T(c) is the long-range, d-wave symmetry phase coherence of these Cooper pairs. Fluctuations, necessarily associated with incipient long-range superconducting order, have a generic large-distance behavior near T(c). We calculate the spectral density of electrons coupled to such Cooper-pair fluctuations and show that features observed in angle resolved photoemission spectroscopy (ARPES) experiments on different cuprates above T(c) as a function of doping and temperature emerge naturally in this description. These include ``Fermi arcs'' with temperature-dependent length and an antinodal pseudogap, which fills up linearly as the temperature increases toward the pseudogap temperature. Our results agree quantitatively with experiment. Below T(c), the effects of nonzero superfluid density and thermal fluctuations are calculated and compared successfully with some recent ARPES experiments, especially the observed bending or deviation of the superconducting gap from the canonical d-wave form.

Full spin and spatial symmetry adapted technique for correlated electronic hamiltonians: Application to an icosahedral cluster

One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here, we present a general technique which can utilize all the symmetries of an electronic (magnetic) Hamiltonian to obtain its full eigenvalue spectrum. This is a hybrid method based on Valence Bond basis and the basis of constant z-component of the total spin. This technique is applicable to systems with any point group symmetry and is easy to implement on a computer. We illustrate the power of the method by applying it to a model icosahedral half-filled electronic system. This model spans a huge Hilbert space (dimension 1,778,966) and in the largest non-Abelian point group. The C60 molecule has this symmetry and hence our calculation throw light on the higher energy excited states of the bucky ball. This method can also be utilized to study finite temperature properties of strongly correlated systems within an exact diagonalization approach. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

Theoretical analysis of photoinduced H-atom elimination in thiophenol

The photoinduced hydrogen elimination reaction in thiophenol via the conical intersections of the dissociative (1)pi sigma* excited state with the bound (1)pi pi* excited state and the electronic ground state has been investigated with ab initio electronic-structure calculations and time-dependent quantum wave-packet calculations. A screening of the coupling constants of the symmetry-allowed coupling modes at the (1)pi pi*-(1)pi sigma* and (1)pi sigma*-S-0 conical intersection shows that the SH torsional mode is by far the most important coupling mode at both conical intersections. A model including three intersecting potential-energy surfaces (S-0, (1)pi pi*, (1)pi sigma*) and two nuclear degrees of freedom (SH stretch and SH torsion) has been constructed on the basis of ab initio complete-active-space self-consistent field and multireference second-order perturbation theory calculations. The nonadiabatic quantum wave-packet dynamics initiated by optical excitation of the (1)pi pi* and (1)pi sigma* states has been explored for this three-state two-coordinate model. The photodissociation dynamics is characterized in terms of snapshots of time-dependent wave packets, time-dependent electronic population probabilities, and the branching ratio of the (2)sigma/(2)pi electronic states of the thiophenoxyl radical. The dependence of the timescale of the photodissociation process and the branching ratio on the initial excitation of the SH stretching and SH torsional vibrations has been analyzed. It is shown that the node structure, which is imposed on the nuclear wave packets by the initial vibrational preparation as well as by the transitions through the conical intersections, has a profound effect on the photodissociation dynamics. The effect of additional weak coupling modes of CC twist (nu(16a)) and ring-distortion (nu(16b)) character has been investigated with three-dimensional and four-dimensional time-dependent wave-packet calculations, and has been found to be minor. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4709608]

Is land really a constraint for the utilization of solar energy in India?

This article compares the land use in solar energy technologies with conventional energy sources. This has been done by introducing two parameters called land transformation and land occupation. It has been shown that the land area transformed by solar energy power generation is small compared to hydroelectric power generation, and is comparable with coal and nuclear energy power generation when life-cycle transformations are considered. We estimate that 0.97% of total land area or 3.1% of the total uncultivable land area of India would be required to generate 3400 TWh/yr from solar energy power systems in conjunction with other renewable energy sources.

Solution nuclear magnetic resonance structure of the GATase subunit and structural Basis of the interaction between GATase and ATPPase subunits in a two-subunit-type GMPS from methanocaldococcus jannaschii

The solution structure of the monomeric glutamine amidotransferase (GATase) subunit of the Methanocaldococcus janaschii (Mj) guanosine monophosphate synthetase (GMPS) has been determined using high-resolution nuclear magnetic resonance methods. Gel filtration chromatography and N-15 backbone relaxation studies have shown that the Mj GATase subunit is present in solution as a 21 kDa (188-residue) monomer. The ensemble of 20 lowest-energy structures showed root-mean-square deviations of 0.35 +/- 0.06 angstrom for backbone atoms and 0.8 +/- 0.06 angstrom for all heavy atoms. Furthermore, 99.4% of the backbone dihedral angles are present in the allowed region of the Ramachandran map, indicating the stereochemical quality of the structure. The core of the tertiary structure of the GATase is composed of a seven-stranded mixed beta-sheet that is fenced by five alpha-helices. The Mj GATase is similar in structure to the Pyrococcus horikoshi (Ph) GATase subunit. Nuclear magnetic resonance (NMR) chemical shift perturbations and changes in line width were monitored to identify residues on GATase that were responsible for interaction with magnesium and the ATPPase subunit, respectively. These interaction studies showed that a common surface exists for the metal ion binding as well as for the protein-protein interaction. The dissociation constant for the GATase-Mg2+ interaction has been found to be similar to 1 mM, which implies that interaction is very weak and falls in the fast chemical exchange regime. The GATase-ATPPase interaction, on the other hand, falls in the intermediate chemical exchange regime on the NMR time scale. The implication of this interaction in terms of the regulation of the GATase activity of holo GMPS is discussed.

A multi-sheeted three-dimensional potential-energy surface for the H-atom photodissociation of phenol

Extending the previous work of Lan et al. J. Chem. Phys., 122, 224315 (2005)], a multi-state potential model for the H atom photodissociation is presented. All three ``disappearing coordinates'' of the departing H atom have been considered. Ab initio CASSCF computations have been carried out for the linear COH geometry of C-2v symmetry, and for several COH angles with the OH group in the ring plane and also perpendicular to the ring plane. By keeping the C6H5O fragment frozen in a C-2v-constrained geometry throughout, we have been able to apply symmetry-based simplifications in the constructions of a diabatic model. This model is able to capture the overall trends of twelve adiabats at both torsional limits for a wide range of COH bend angles.

Majorana fermions in superconducting wires: Effects of long-range hopping, broken time-reversal symmetry, and potential landscapes

We present a comprehensive study of two of the most experimentally relevant extensions of Kitaev's spinless model of a one-dimensional p-wave superconductor: those involving (i) longer-range hopping and superconductivity and (ii) inhomogeneous potentials. We commence with a pedagogical review of the spinless model and, as a means of characterizing topological phases exhibited by the systems studied here, we introduce bulk topological invariants as well as those derived from an explicit consideration of boundary modes. In time-reversal symmetric systems, we find that the longer range hopping leads to topological phases characterized by multiple Majorana modes. In particular, we investigate a spin model that respects a duality and maps to a fermionic model with multiple Majorana modes; we highlight the connection between these topological phases and the broken symmetry phases in the original spin model. In the presence of time-reversal symmetry breaking terms, we show that the topological phase diagram is characterized by an extended gapless regime. For the case of inhomogeneous potentials, we explore phase diagrams of periodic, quasiperiodic, and disordered systems. We present a detailed mapping between normal state localization properties of such systems and the topological phases of the corresponding superconducting systems. This powerful tool allows us to leverage the analyses of Hofstadter's butterfly and the vast literature on Anderson localization to the question of Majorana modes in superconducting quasiperiodic and disordered systems, respectively. We briefly touch upon the synergistic effects that can be expected in cases where long-range hopping and disorder are both present.

A little more gauge mediation and the light Higgs mass

We consider minimal models of gauge mediated supersymmetry breaking with an extra U(1) factor in addition to the Standard Model gauge group. A U(1) charged, Standard Model singlet is assumed to be present which allows for an additional NMSSM like coupling, lambda HuHdS. The U(1) is assumed to be flavour universal. Anomaly cancellation in the MSSM sector requires additional coloured degrees of freedom. The S field can get a large vacuum expectation value along with consistent electroweak symmetry breaking. It is shown that the lightest CP even Higgs boson can attain mass of the order of 125 GeV. (C) 2014 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/3.0/).

Diffusion in an elastic medium: A model for macromolecule transport across the nuclear pore complex

Nuclear pore complexes (NPCs) are very selective filters that sit on the membrane of the nucleus and monitor the transport between the cytoplasm and the nucleoplasm. For the central plug of NPC two models have been suggested in the literature. The first suggests that the plug is a reversible hydrogel while the other suggests that it is a polymer brush. Here we propose a model for the transport of a protein through the plug, which is general enough to cover both the models. The protein stretches the plug and creates a local deformation, which together with the protein, we refer to as the bubble. We start with the free energy for creation of the bubble and consider its motion within the plug. The relevant coordinate is the center of the bubble which executes random walk. We find that for faster relaxation of the gel, the diffusion of the bubble is greater. (C) 2014 Elsevier-B.V. All rights reserved.

Effect of quantum nuclear motion on hydrogen bonding

This work considers how the properties of hydrogen bonded complexes, X-H center dot center dot center dot Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O-H center dot center dot center dot O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4-3.0 angstrom, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X-H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends. (C) 2014 AIP Publishing LLC.

A hidden symmetry of AdS resonances

Recent investigations have revealed powerful selection rules for resonant energy transfer between modes of nonlinear perturbations in global anti-de Sitter (AdS) space-time. It is likely that these selection rules are due to the highly symmetric nature of the underlying AdS background, though the precise relation has remained unclear. In this article, we demonstrate that the equation satisfied by the scalar field mode functions in AdS(d+1) has a hidden SU(d) symmetry, and explicitly specify the multiplets of this SU(d) symmetry furnished by the mode functions. We also comment on the role this structure might play in explaining the selection rules.

Optical and dielectric study of strontium modified barium zirconium titanate ceramic prepared by high energy ball milling

Strontium modified barium zirconium titanate with general formula Ba1-xSrxZr0.05Ti0.95O3 ceramics have been prepared by solid state and high energy ball milling technique. The X-ray diffraction and Rietveld refinement studies show that all the compositions have single phase symmetry. The composition BaZr0.05Ti0.95O3 shows orthorhombic symmetric with space group Amm2. The structure changes from orthorhombic to tetragonal with strontium doping up to x = 0.3 and with further addition, changes to cubic. The scanning electron micrographs show that the grain size decreases with increase in strontium content. The temperature dependent dielectric behavior shows three phase transition in the parent material which merges with an increase in Sr content The transition temperature and dielectric constant decreases with an increase in Sr concentration. The phase transition becomes more diffused with increment in doping concentration. The ferroelectric behavior of the ceramics is studied by the hysteresis loop. The optical behavior is studied by the UV-visible spectroscopy and found that the optical band gap increases with Sr concentration. (C) 2015 Elsevier B.V. All rights reserved.