1,333 research outputs found
Monte Carlo Hamiltonian of lattice gauge theory
We discuss how the concept of the Monte Carlo Hamiltonian can be applied to
lattice gauge theories.Comment: "Non-Perturbative Quantum Field Theory: Lattice and Beyond",
Guangzhou, China 200
The adsorption structure of furan on Pd(1 1 1)
The structure of molecular furan, C4H4O, on Pd(1 1 1) has been investigated by O K-edge near-edge X-ray absorption fine structure (NEXAFS) and C 1s scanned-energy mode photoelectron diffraction (PhD). NEXAFS shows the molecule to be adsorbed with the molecular plane close to parallel to the surface, a conclusion confirmed by the PhD analysis. Chemical-state specific C 1s PhD data were obtained for the two inequivalent C atoms in the furan, the α-C atoms adjacent to the O atom, and the ÎČ-C atoms bonded only to C atoms, but only the PhD modulations for the α-C emitters were of sufficiently large amplitude for detailed evaluation using multiple scattering calculations. This analysis shows the α-C atoms to be located approximately 0.6 Ă
off-atop surface Pd atoms with an associated CâPd bondlength of 2.13 ± 0.03 Ă
. Two alternative local geometries consistent with the data place the O atom in off-atop or near-hollow locations, and for each of these local structures there are two equally-possible registries relative to the fcc and hcp hollow sites. The results are in good agreement with earlier density functional theory calculations which indicate that the fcc and hcp registries are equally probable, but the PhD results fail to distinguish the two distinct local bonding geometries
A structural study of a C3H3 species coadsorbed with CO on Pd(1 1 1)
The combination of chemical-state-specific C 1s scanned-energy mode photoelectron diffraction (PhD) and O K-edge near-edge X-ray absorption fine structure (NEXAFS) has been used to determine the local adsorption geometry of the coadsorbed C3H3 and CO species formed on Pd(1 1 1) by dissociation of molecular furan. CO is found to adopt the same geometry as in the Pd(1 1 1)c(4 Ă 2)-CO phase, occupying the two inequivalent three-fold coordinated hollow sites with the CâO axis perpendicular to the surface. C3H3 is found to lie with its molecular plane almost parallel to the surface, most probably with the two âouterâ C atoms in equivalent off-atop sites, although the PhD analysis formally fails to distinguish between two distinct local adsorption sites
Measure of the path integral in lattice gauge theory
We show how to construct the measure of the path integral in lattice gauge
theory. This measure contains a factor beyond the standard Haar measure. Such
factor becomes relevant for the calculation of a single transition amplitude
(in contrast to the calculation of ratios of amplitudes). Single amplitudes are
required for computation of the partition function and the free energy. For
U(1) lattice gauge theory, we present a numerical simulation of the transition
amplitude comparing the path integral with the evolution in terms of the
Hamiltonian, showing good agreement.Comment: 5 pages, 2 figure
Photoelectron diffraction investigation of the structure of the clean TiO2(110)(1Ă1) surface
The surface relaxations of the rutile TiO2(110)(1Ă1) clean surface have been determined by O 1 s and Ti 2p3â2 scanned-energy mode photoelectron diffraction. The results are in excellent agreement with recent low-energy electron diffraction (LEED) and medium energy ion scattering (MEIS) results, but in conflict with the results of some earlier investigations including one by surface x-ray diffraction. In particular, the bridging O atoms at the surface are found to relax outward, rather than inward, relative to the underlying bulk. Combined with the recent LEED and MEIS results, a consistent picture of the structure of this surface is provided. While the results of the most recent theoretical total-energy calculations are qualitatively consistent with this experimental consensus, significant quantitative differences remain
The local structure of OH species on the V2O3(0 0 0 1) surface: a scanned-energy mode photoelectron diffraction study
Scanned-energy mode photoelectron diffraction (PhD), using O 1s photoemission, together with multiple-scattering simulations, have been used to investigate the structure of the hydroxyl species, OH, adsorbed on a V2O3(0 0 0 1) surface. Surface OH species were obtained by two alternative methods; reaction with molecular water and exposure to atomic H resulted in closely similar PhD spectra. Both qualitative assessment and the results of multiple-scattering calculations are consistent with a model in which only the O atoms of outermost layer of the oxide surface are hydroxylated. These results specifically exclude significant coverage of OH species atop the outermost V atoms, i.e. in vanadyl O atom sites. Ab initio density-functional theory cluster calculations provide partial rationalisation of this result, which is discussed the context of the general understanding of this system
Which patients with myelofibrosis should receive ruxolitinib therapy? ELN-SIE evidence-based recommendations
Multi-component Transparent Conducting Oxides: Progress in Materials Modelling
Transparent conducting oxides (TCOs) play an essential role in modern
optoelectronic devices through their combination of electrical conductivity and
optical transparency. We review recent progress in our understanding of
multi-component TCOs formed from solid-solutions of ZnO, In2O3, Ga2O3 and
Al2O3, with a particular emphasis on the contributions of materials modelling,
primarily based on Density Functional Theory. In particular, we highlight three
major results from our work: (i) the fundamental principles governing the
crystal structures of multi-component oxide structures including (In2O3)(ZnO)n,
named IZO, and (In2O3)m(Ga2O3)l(ZnO)n, named IGZO; (ii) the relationship
between elemental composition and optical and electrical behaviour, including
valence band alignments; (iii) the high-performance of amorphous oxide
semiconductors. From these advances, the challenge of the rational design of
novel electroceramic materials is discussed.Comment: Part of a themed issue of Journal of Physics: Condensed Matter on
"Semiconducting Oxides". In Press (2011
Experimental evaluation of a new approach for a two-stage hydrothermal biomass liquefaction process
A new approach for biomass liquefaction was developed and evaluated in a joint research project. Focus of the project, called FEBio@H2O, lies on a two-step hydrothermal conversion. Within step 1, the input biomass is converted employing a hydrothermal degradation without added catalyst or by homogeneous catalysis. Within step 2, the hydrogen accepting products of step 1, e.g., levulinic acid (LA) are upgraded by a heterogeneously catalyzed hydrogenation with hydrogen donor substances, e.g., formic acid (FA). As a result, components with an even lower oxygen content in comparison to step 1 products are formed; as an example, Îł-valerolactone (GVL) can be named. Therefore, the products are more stable and contained less oxygen as requested for a possible application as liquid fuel. As a hydrothermal process, FEBio@H2O is especially suitable for highly water-containing feedstock. The evaluation involves hydrothermal conversion tests with model substances, degradation of real biomasses, transfer hydrogenation or hydrogenation with hydrogen donor of model substances and real products of step 1, catalyst selection and further development, investigation of the influence of reactor design, the experimental test of the whole process chain, and process assessment
Closed Path Integrals and Renormalisation in Quantum Mechanics
We suggest a closed form expression for the path integral of quantum
transition amplitudes. We introduce a quantum action with renormalized
parameters. We present numerical results for the potential. The
renormalized action is relevant for quantum chaos and quantum instantons.Comment: Revised text, 1 figure added; Text (LaTeX file), 1 Figure (ps file
- âŠ