Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu from ab-initio Hamiltonians

Unscreened Hartree-Fock approximation (HFA) calculations for metallic Fe, Co, Ni, and Cu are presented, by using a quantum-chemical approach. We believe that these are the first HFA results to have been done for crystalline 3d transition metals. Our approach uses a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle Hamiltonian, and from these obtains maximally localized Wannier functions, using a method proposed by Marzari and Vanderbilt. Within this Wannier basis all relevant one-particle and two-particle Coulomb matrix elements are calculated. The resulting second-quantized multi-band Hamiltonian with ab-initio parameters is studied within the simplest many-body approximation, namely the unscreened, self-consistent HFA, which takes into account exact exchange and is free of self-interactions. Although the d-bands sit considerably lower within HFA than within the local (spin) density approximation L(S)DA, the exchange splitting and magnetic moments for ferromagnetic Fe, Co, and Ni are only slightly larger in HFA than what is obtained either experimentally or within LSDA. The HFA total energies are lower than the corresponding LSDA calculations. We believe that this same approach can be easily extended to include more sophisticated ab-initio many-body treatments of the electronic structure of solids.Comment: 11 papes, 7 figures, 5 table

Electron-electron interactions and two-dimensional - two-dimensional tunneling

We derive and evaluate expressions for the dc tunneling conductance between interacting two-dimensional electron systems at non-zero temperature. The possibility of using the dependence of the tunneling conductance on voltage and temperature to determine the temperature-dependent electron-electron scattering rate at the Fermi energy is discussed. The finite electronic lifetime produced by electron-electron interactions is calculated as a function of temperature for quasiparticles near the Fermi circle. Vertex corrections to the random phase approximation substantially increase the electronic scattering rate. Our results are in an excellent quantitative agreement with experiment.Comment: Revtex style, 21 pages and 8 postscript figures in a separate file; Phys. Rev. B (in press

On the violation of the Fermi-liquid picture in two-dimensional systems owing to the Van-Hove singularities

We consider the two-dimensional t-t' Hubbard model with the Fermi level being close to the van Hove singularities. The phase diagram of the model is discussed. In a broad energy region the self-energy at the singularity points has a nearly-linear energy dependence. The corresponding correction to the density of states is proportional to ln^3(e). Both real- and imaginary part of the self-energy increase near the quantum phase transition into magnetically ordered or superconducting phase which implies violation of the Fermi-liquid behavior. The application of the results to cuprates is discussed.Comment: 16 pages, RevTeX, 5 figures; The errors of the published version (PRB 64, 205105, 2001) are correcte

Geospatial Semantics: Why, of What, and How?

Abstract. Why are notions like semantics and ontologies suddenly getting so much attention, within and outside geospatial information communities? The main reason lies in the componentization of Geographic Information Systems (GIS) into services, which are supposed to interoperate within and across these communities. Consequently, I look at geospatial semantics in the context of semantic interoperability. The paper clarifies the relevant notion of semantics and shows what parts of geospatial information need to receive semantic speci-fications in order to achieve interoperability. No attempt at a survey of ap-proaches to provide semantics is made, but a framework for solving interopera-bility problems is proposed in the form of semantic reference systems. Particular emphasis is put on the need and possible ways to ground geospatial semantics in physical processes and measurements. 1. Introduction: Wh

New insights into the genetic etiology of Alzheimer's disease and related dementias

Characterization of the genetic landscape of Alzheimer's disease (AD) and related dementias (ADD) provides a unique opportunity for a better understanding of the associated pathophysiological processes. We performed a two-stage genome-wide association study totaling 111,326 clinically diagnosed/'proxy' AD cases and 677,663 controls. We found 75 risk loci, of which 42 were new at the time of analysis. Pathway enrichment analyses confirmed the involvement of amyloid/tau pathways and highlighted microglia implication. Gene prioritization in the new loci identified 31 genes that were suggestive of new genetically associated processes, including the tumor necrosis factor alpha pathway through the linear ubiquitin chain assembly complex. We also built a new genetic risk score associated with the risk of future AD/dementia or progression from mild cognitive impairment to AD/dementia. The improvement in prediction led to a 1.6- to 1.9-fold increase in AD risk from the lowest to the highest decile, in addition to effects of age and the APOE ε4 allele