Exact Kohn-Sham potential of strongly correlated finite systems

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem has led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for this potential at the dissociation limit and show that the numerical calculations for a one-dimensional two electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e. independent of the details of the system.Comment: 17 pages, 3 figures, submitted to JC

Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations

We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately static and left-right correlation effects in molecules and keeping the good computational performance of DFT-based schemes. The key ingredient is to relax the requirement that the local potential is the functional derivative of the energy with respect to the density. Instead, we propose to restrict the search for the approximate natural orbitals within a domain where these orbitals are eigenfunctions of a single-particle hamiltonian with a local effective potential. In this way, fractional natural occupation numbers are accommodated into Kohn-Sham equations allowing for the description of molecular dissociation without breaking spin symmetry. Additionally, our scheme provides a natural way to connect an energy eigenvalue spectrum to the approximate natural orbitals and this spectrum is found to represent accurately the ionization potentials of atoms and small molecules

The Cosmic Lens All-Sky Survey parent population - I. Sample selection and number counts

We present the selection of the Jodrell Bank Flat-spectrum (JBF) radio source sample, which is designed to reduce the uncertainties in the Cosmic Lens All-Sky Survey (CLASS) gravitational lensing statistics arising from the lack of knowledge about the parent population luminosity function. From observations at 4.86 GHz with the Very Large Array, we have selected a sample of 117 flat-spectrum radio sources with flux densities greater than 5 mJy. These sources were selected in a similar manner to the CLASS complete sample and are therefore representative of the parent population at low flux densities. The vast majority (~90 per cent) of the JBF sample are found to be compact on the arcsecond scales probed here and show little evidence of any extended radio jet emission. Using the JBF and CLASS complete samples we find the differential number counts slope of the parent population above and below the CLASS 30 mJy flux density limit to be -2.07+/-0.02 and -1.96+/-0.12, respectively.Comment: 10 pages, 4 figures, accepted for publication in MNRA

Gravitational lensing statistics with extragalactic surveys. II. Analysis of the Jodrell Bank-VLA Astrometric Survey

We present constraints on the cosmological constant $\lambda_{0}$ from gravitational lensing statistics of the Jodrell Bank-VLA Astrometric Survey (JVAS). Although this is the largest gravitational lens survey which has been analysed, cosmological constraints are only comparable to those from optical surveys. This is due to the fact that the median source redshifts of JVAS are lower, which leads to both relatively fewer lenses in the survey and a weaker dependence on the cosmological parameters. Although more approximations have to be made than is the case for optical surveys, the consistency of the results with those from optical gravitational lens surveys and other cosmological tests indicate that this is not a major source of uncertainty in the results. However, joint constraints from a combination of radio and optical data are much tighter. Thus, a similar analysis of the much larger Cosmic Lens All-Sky Survey should provide even tighter constraints on the cosmological constant, especially when combined with data from optical lens surveys. At 95% confidence, our lower and upper limits on $\lambda_{0}-\Omega_{0}$, using the JVAS lensing statistics information alone, are respectively -2.69 and 0.68. For a flat universe, these correspond to lower and upper limits on \lambda_{0} of respectively -0.85 and 0.84. Using the combination of JVAS lensing statistics and lensing statistics from the literature as discussed in Quast & Helbig (Paper I) the corresponding $\lambda_{0}-\Omega_{0}$ values are -1.78 and 0.27. For a flat universe, these correspond to lower and upper limits on $\lambda_{0}$ of respectively -0.39 and 0.64.Comment: LaTeX, 9 pages, 18 PostScript files in 6 figures. Paper version available on request. Data available from http://gladia.astro.rug.nl:8000/ceres/data_from_papers/papers.htm

Quasi-particle energy spectra in local reduced density matrix functional theory

Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solidsN.N.L. acknowledges financial support from the GSRT action KPHΠIΣ, project “New multifunctional Nanostructured Materials and Devices – POLYNANO” No. 447963, N.H. from a DFG Emmy-Noether grant, and A.R. from the European Research Council Advanced Grant No. ERC-2010-AdG-267374, Spanish Grant No. FIS2010-21282-C02-01, Grupo Consolidado UPV/EHU (IT578-13), and European Commission Project No. CRONOS(280879-2).Peer Reviewe

Lensing galaxies: light or dark?

In a recent paper, Hawkins (1997) argues on the basis of statistical studies of double-image gravitational lenses and lens candidates that a large population of dark lenses exists and that these outnumber galaxies with more normal mass-to-light ratios by a factor of 3:1. If correct, this is a very important result for many areas of astronomy including galaxy formation and cosmology. In this paper we discuss our new radio-selected gravitational lens sample, JVAS/CLASS, in order to test and constrain this proposition. We have obtained ground-based and HST images of all multiple-image lens systems in our sample and in 12 cases out of 12 we find the lensing galaxies in the optical and/or near infrared. Our success in finding lensing galaxies creates problems for the dark lens hypothesis. If it is to survive, ad hoc modifications seem to be necessary: only very massive galaxies (more than about one trillion solar masses) can be dark, and the cutoff in mass must be sharp. Our finding of lens galaxies in all the JVAS/CLASS systems is complementary evidence which supports the conclusion of Kochanek et al. (1997) that many of the wide-separation optically-selected pairs are physically distinct quasars rather than gravitational lens systems.Comment: 4 pages, 2 included figures, accepted for publication in Astronomy and Astrophysics. Paper version available on request. This replacement amends the text to allow more discussion of the overlap with astro-ph/971016

Dark Energy and the Statistical Study of the Observed Image Separations of the Multiply Imaged Systems in the CLASS Statistical Sample

The present day observations favour a universe which is flat, accelerated and composed of $\sim 1/3$ matter (baryonic + dark) and $\sim 2/3$ of a negative pressure component, usually referred to as dark energy or quintessence. The Cosmic Lens All Sky Survey (CLASS), the largest radio-selected galactic mass scale gravitational lens search project to date, has resulted in the largest sample suitable for statistical analyses. In the work presented here, we exploit observed image separations of the multiply imaged lensed radio sources in the sample. We use two different tests: (1) image separation distribution function $n(\Delta\theta)$ of the lensed radio sources and (2) {\dtheta}_{\mathrm{pred}} vs {\dtheta}_{\mathrm{obs}} as observational tools to constrain the cosmological parameters $w$ and \Om. The results are in concordance with the bounds imposed by other cosmological tests.Comment: 20 pages latex; Modified " Results and Discussion " section, new references adde

Phosphoproteomics identifies a bimodal EPHA2 receptor switch that promotes embryonic stem cell differentiation

Embryonic Stem Cell (ESC) differentiation requires complex cell signalling network dynamics, although the key molecular events remain poorly understood. Here, we use phosphoproteomics to identify an FGF4-mediated phosphorylation switch centred upon the key Ephrin receptor EPHA2 in differentiating ESCs. We show that EPHA2 maintains pluripotency and restrains commitment by antagonising ERK1/2 signalling. Upon ESC differentiation, FGF4 utilises a bimodal strategy to disable EPHA2, which is accompanied by transcriptional induction of EFN ligands. Mechanistically, FGF4-ERK1/2-RSK signalling inhibits EPHA2 via Ser/Thr phosphorylation, whilst FGF4-ERK1/2 disrupts a core pluripotency transcriptional circuit required for Epha2 gene expression. This system also operates in mouse and human embryos, where EPHA receptors are enriched in pluripotent cells whilst surrounding lineage-specified trophectoderm expresses EFNA ligands. Our data provide insight into function and regulation of EPH-EFN signalling in ESCs, and suggest that segregated EPH-EFN expression coordinates cell fate with compartmentalisation during early embryonic development