Gutzwiller-Correlated Wave Functions: Application to Ferromagnetic Nickel

Ferromagnetic Nickel is the most celebrated iron group metal with pronounced discrepancies between the experimental electronic properties and predictions of density functional theories. In this work, we show in detail that the recently developed multi-band Gutzwiller theory provides a very good description of the quasi-particle band structure of nickel. We obtain the correct exchange splittings and we reproduce the experimental Fermi-surface topology. The correct (111)-direction of the magnetic easy axis and the right order of magnitude of the magnetic anisotropy are found. Our theory also reproduces the experimentally observed change of the Fermi-surface topology when the magnetic moment is oriented along the (001)-axis. In addition to the numerical study, we give an analytical derivation for a much larger class of variational wave-functions than in previous investigations. In particular, we cover cases of superconductivity in multi-band lattice systems.Comment: 35 pages, 3 figure

Entanglement of electrons in interacting molecules

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels or to accelerate some quantum processes as, for example, the factorization in Shor's Algorithm. Moreover, entanglement is a physical observable directly measured by the von Neumann entropy of the system. We have used this concept in order to give a physical meaning to the electron correlation energy in systems of interacting electrons. The electronic correlation is not directly observable, since it is defined as the difference between the exact ground state energy of the many--electrons Schroedinger equation and the Hartree--Fock energy. We have calculated the correlation energy and compared with the entanglement, as functions of the nucleus--nucleus separation using, for the hydrogen molecule, the Configuration Interaction method. Then, in the same spirit, we have analyzed a dimer of ethylene, which represents the simplest organic conjugate system, changing the relative orientation and distance of the molecules, in order to obtain the configuration corresponding to maximum entanglement.Comment: 15 pages, 7 figures, standard late

FRA2A is a CGG repeat expansion associated with silencing of AFF3

Folate-sensitive fragile sites (FSFS) are a rare cytogenetically visible subset of dynamic mutations. Of the eight molecularly characterized FSFS, four are associated with intellectual disability (ID). Cytogenetic expression results from CGG tri-nucleotide-repeat expansion mutation associated with local CpG hypermethylation and transcriptional silencing. The best studied is the FRAXA site in the FMR1 gene, where large expansions cause fragile X syndrome, the most common inherited ID syndrome. Here we studied three families with FRA2A expression at 2q11 associated with a wide spectrum of neurodevelopmental phenotypes. We identified a polymorphic CGG repeat in a conserved, brain-active alternative promoter of the AFF3 gene, an autosomal homolog of the X-linked AFF2/FMR2 gene: Expansion of the AFF2 CGG repeat causes FRAXE ID. We found that FRA2A-expressing individuals have mosaic expansions of the AFF3 CGG repeat in the range of several hundred repeat units. Moreover, bisulfite sequencing and pyrosequencing both suggest AFF3 promoter hypermethylation. cSNP-analysis demonstrates monoallelic expression of the AFF3 gene in FRA2A carriers thus predicting that FRA2A expression results in functional haploinsufficiency for AFF3 at least in a subset of tissues. By whole-mount in situ hybridization the mouse AFF3 ortholog shows strong regional expression in the developing brain, somites and limb buds in 9.5-12.5dpc mouse embryos. Our data suggest that there may be an association between FRA2A and a delay in the acquisition of motor and language skills in the families studied here. However, additional cases are required to firmly establish a causal relationship

Choroid plexus tumours

Choroid plexus tumours are rare epithelial brain tumours and limited information is available regarding their biology and the best treatment. A meta-analysis was done to determine prognostic factors and the influence of various treatment modalities. A thorough review of the medical literature (1966–1998) revealed 566 well-documented choroid plexus tumours. These were entered into a database, which was analysed to determine prognostic factors and treatment modalities. Most patients with a supratentorial tumour were children, while the most common sites in adults were the fourth ventricle and the cerebellar pontine angle. Cerebellar pontine angle tumours were more frequently benign. Histology was the most important prognostic factor, as one, five, and 10-year projected survival rates were 90, 81, and 77% in choroid plexus-papilloma (n=353) compared to only 71, 41, and 35% in choroid plexus-carcinoma respectively (P<0.0005). Surgery was prognostically relevant for both choroid plexus-papilloma (P=0.0005) and choroid plexus-carcinoma (P=0.0001). Radiotherapy was associated with significantly better survival in choroid plexus-carcinomas. Eight of 22 documented choroid plexus-carcinomas responded to chemotherapy. Relapse after primary treatment was a poor prognostic factor in choroid plexus-carcinoma patients but not in choroid plexus-papilloma patients. Treatment of choroid plexus tumours should start with radical surgical resection. This should be followed by adjuvant treatment in case of choroid plexus-carcinoma, and a ‘wait and see’ approach in choroid plexus-papilloma