Stochastic Cluster Series expansion for quantum spin systems

In this paper we develop a cluster-variant of the Stochastic Series expansion method (SCSE). For certain systems with longer-range interactions the SCSE is considerably more efficient than the standard implementation of the Stochastic Series Expansion (SSE), at low temperatures. As an application of this method we calculated the T=0-conductance for a linear chain with a (diagonal) next nearest neighbor interaction.Comment: 5 pages, 7 figure

Breakdown of the Luttinger sum-rule at the Mott-Hubbard transition in the one-dimensional t1-t2 Hubbard model

We investigate the momentum distribution function near the Mott-Hubbard transition in the one-dimensional t1-t2 Hubbard model (the zig-zag Hubbard chain), with the density-matrix renormalization-group technique. We show that for strong interactions the Mott-Hubbard transition occurs between the metallic-phase and an insulating dimerized phase with incommensurate spin excitations, suggesting a decoupling of magnetic and charge excitations not present in weak coupling. We illustrate the signatures for the Mott-Hubbard transition and the commensurate-incommensurate transition in the insulating spin-gapped state in their respective ground-state momentum distribution functions

An elegant four-helical fold in NOX and STEAP enzymes facilitates electron transport across biomembranes - Similar vehicle, different destination

ConspectusThe ferric reductase superfamily comprises several oxidoreductases that use an intracellular electron source to reduce an extracellular acceptor substrate. NADPH oxidases (NOXs) and six-transmembrane epithelial antigen of the prostate enzymes (STEAPs) are iconic members of the superfamily. NOXs produce extracellular reactive oxygen species that exert potent bactericidal activities and trigger redox-signaling cascades that regulate cell division and differentiation. STEAPs catalyze the reduction of extracellular iron and copper which is necessary for the bioavailability of these essential elements. Both NOXs and STEAPs are present as multiple isozymes with distinct regulatory properties and physiological roles. Despite the important roles of NOXs and STEAPs in human physiology and despite their wide involvement in diseases like cancer, their mode of action at the molecular level remained incompletely understood for a long time, in part due to the absence of high-resolution models of the complete enzymes. Our two laboratories have elucidated the three-dimensional structures of NOXs and STEAPs, providing key insight into their mechanisms and evolution. The enzymes share a conserved transmembrane helical domain with an eye-catching hourglass shape. On the extracellular side, a heme prosthetic group is at the bottom of a pocket where the substrate (O2 in NOX, chelated iron or copper in STEAP) is reduced. On the intracellular side, the inner heme of NOX and the FAD of STEAP are bound to topological equivalent sites. This is a rare case where critical amino acid substitutions and local conformational changes enable a cofactor (heme vs FAD) swap between two structurally and functionally conserved scaffolds. The catalytic core of these enzymes is completed by distinct cytosolic NADPH-binding domains that are topologically unrelated (a ferredoxin reductase-like flavoprotein domain in NOX and a F420H2:NADP+-like domain in STEAP), feature different quaternary structures, and underlie specific regulatory mechanisms. Despite their differences, these domains all establish electron-transfer chains that direct the electrons from NADPH to the transmembrane domain. The multistep nature of the process and the chemical nature of the products pose considerable problems in the enzymatic assays. We learned that great care must be exerted in the validation of a candidate inhibitor. Multiple orthogonal assays are required to rule out off-target effects such as ROS-scavenging activities or nonspecific interference with the enzyme redox chain. The structural analysis of STEAP/NOX enzymes led us to further notice that their transmembrane heme-binding topology is shared by other enzymes. We found that the core domain of the cytochrome b subunits of the mitochondrial complex III and photosynthetic cytochrome b6f are closely related to NOXs and STEAPs and likely arose from the same ancestor protein. This observation expands the substrate portfolio of the superfamily since cytochromes b act on ubiquinone. The rigidly packed helices of the NOX/STEAP/cytochrome b domain contrast with the more malleable membrane proteins like ion channels or amino-acid transporters, which undergo large conformational changes to allow passage of relatively large metabolites. This notion of a rigid hourglass scaffold found an unexpected confirmation in the observation, revealed by structural comparisons, that an helical bundle identical to the NOX/STEAP/cytochrome b enzymes is featured by a de novo designed heme-binding protein, PS1. Apparently, nature and protein designers have independently converged to this fold as a versatile scaffold for heme-mediated reactions. The challenge is now to uncover the molecular mechanisms that implement the isozyme-specific regulation of the enzyme functions and develop much needed inhibitors and modulators for chemical biology and drug design studies

Acetazolamide-based fungal chitinase inhibitors

Chitin is an essential structural component of the fungal cell wall. Chitinases are thought to be important for fungal cell wall remodelling, and inhibition of these enzymes has been proposed as a potential strategy for development of novel anti-fungals. The fungal pathogen Aspergillus fumigatus possesses two distinct multi-gene chitinase families. Here we explore acetazolamide as a chemical scaffold for the inhibition of an A. fumigatus ‘plant-type’ chitinase. A co-crystal structure of AfChiA1 with acetazolamide was used to guide synthesis and screening of acetazolamide analogues that yielded SAR in agreement with these structural data. Although acetazolamide and its analogues are weak inhibitors of the enzyme, they have a high ligand efficiency and as such are interesting leads for future inhibitor development

Projected Wavefunctions and High Temperature Superconductivity

We study the Hubbard model with parameters relevant to the cuprates, using variational Monte Carlo with projected d-wave states. For doping 0 < x < 0.35 we obtain a superconductor whose order parameter tracks the observed nonmonotonic Tc(x). The variational parameter Delta_{var}(x) scales with the (pi,0) ``hump'' and T* seen in photoemission. Projection leads to incoherence in the spectral function, and from the singular behavior of its moments we obtain the nodal quasiparticle weight Z which vanishes linearly in x, though the Fermi velocity remains finite as x approaches zero. The Drude weight D_{low} and superfluid density are consistent with experiments, and D_{low} scales with Z.Comment: 4 pages, 5 EPS figures. (1) Many improvements including discussion of n(k) and superfluid density. (2) Added comparison with slave boson mean field theory. (3) Added new reference

Gossamer Superconductor, Mott Insulator, and Resonating Valence Bond State in Correlated Electron Systems

Gutzwiller variational method is applied to an effective two-dimensional Hubbard model to examine the recently proposed gossamer superconductor by Laughlin. The ground state at half filled electron density is a gossamer superconductor for smaller intra-site Coulomb repulsion U and a Mott insulator for larger U. The gossamer superconducting state is similar to the resonant valence bond superconducting state, except that the chemical potential is approximately pinned at the mid of the two Hubbard bands away from the half filled

On the origin of the quantum-critical transition in the bilayer Heisenberg model

The bilayer Heisenberg antiferromagnet is known to exhibit a quantum-critical transition at a particular value of the inter-layer coupling. Using a new type of coherent state, appropriate to the special order parameter structure of the bilayer, we map the problem onto the quantum non-linear sigma model. It is found that the bare coupling constant diverges at the classical transition of Chubukov and Morr, so that in any finite dimension the actual transition occurs inside the ordered phase of the classical theory.Comment: 9 pages Revtex, no figures, submitted to Phys. Rev. Let

Magnetism and superconductivity of strongly correlated electrons on the triangular lattice

We investigate the phase diagram of the \tj Model on a triangular lattice using a Variational Monte-Carlo approach. We use an extended set of Gutzwiller projected fermionic trial wave-functions allowing for simultaneous magnetic and superconducting order parameters. We obtain energies at zero doping for the spin-1/2 Heisenberg model in very good agreement with the best estimates. Upon electron doping (with a hopping integral $t<0$) this phase is surprisingly stable variationally up to $n\approx 1.4$, while the $d_{x^{2}-y^{2}}+i d_{xy}$ order parameter is rather weak and disappears at $n\approx 1.1$. For hole doping however the coplanar magnetic state is almost immediately destroyed and $d_{x^{2}-y^{2}}+i d_{xy}$ superconductivity survives down to $n\approx 0.8$. For lower $n$, between 0.2 and 0.8, we find saturated ferromagnetism. Moreover, there is evidence for a narrow spin density wave phase around $n\approx 0.8$. Commensurate flux phases were also considered, but these turned out {\em not} to be competitive at finite doping.Comment: 11 pages; 11 figure

Strong-coupling approach for strongly correlated electron systems

A perturbation theory scheme in terms of electron hopping, which is based on the Wick theorem for Hubbard operators, is developed. Diagrammatic series contain single-site vertices connected by hopping lines and it is shown that for each vertex the problem splits into the subspaces with ``vacuum states'' determined by the diagonal Hubbard operators and only excitations around these vacuum states are allowed. The rules to construct diagrams are proposed. In the limit of infinite spatial dimensions the total auxiliary single-site problem exactly splits into subspaces that allows to build an analytical thermodynamically consistent approach for a Hubbard model. Some analytical results are given for the simple approximations when the two-pole (alloy-analogy solution) and four-pole (Hartree-Fock approximation) structure for Green's function is obtained. Two poles describe contribution from the Fermi-liquid component, which is dominant for small electron and hole concentrations (``overdoped case'' of high-$T_c$'s), whereas other two describe contribution from the non-Fermi liquid and are dominant close to half-filling (``underdoped case'').Comment: 14 pages, revtex, feynmf, 5 EPS figures, two-column PRB style, published in PR

Intervention in the Foreign Exchange Market: Rationale, Effectiveness, Costs and Benefits

This paper reviews the underlying rationale for intervention in the foreign exchange market and argues that intervention can at times be justified due to the market producing the “wrong rate”, to mitigate the effects of exchange rate overshooting and also to slow down the process of economic adjustment. However, in order to be effective foreign exchange market intervention needs to be of the non-sterilized variety, that is, affect the domestic money supply and short term interest rate. Unfortunately, as the case of the Peoples Bank of China and the recent case of the Swiss National Bank’s attempts to stem the appreciation of their currencies, the side effects have shown the rapid expansion of their money supplies and low interest rates have had imposed significant costs on their economies. The result is that the Cemtral Bank has to continually monitor the costs and benefits of their foreign exchange interventions and be prepared consider a return to floating when the costs become too high