Performance of one-body reduced density matrix functionals for the homogeneous electron gas

The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko, Pernal, and Baerends, J. Chem. Phys., {\bf 122}, 204102 (2005), yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals which, by construction, reproduce the exact correlation energy of the homogeneous electron gas

Discontinuity of the chemical potential in reduced-density-matrix-functional theory

We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed particle number, $M$, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to a function, $E_{\mathrm{tot}}^M$, whose derivative with respect to the particle number has a discontinuity identical to the gap. In contrast to density functional theory, the energy minimum is generally not a stationary point of the total-energy functional. Numerical results, presented for alkali atoms, the LiH molecule, the periodic one-dimensional LiH chain, and solid Ne, are in excellent agreement with CI calculations and/or experimental data.Comment: 9 pages, 3 figures, version as publishe

Open shells in reduced-density-matrix-functional theory

Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and spin-independent natural orbitals. We demonstrate that the additional constraint of total-spin conservation is indispensable for the proper treatment of open-shell systems. The formalism is applied to the first-row open-shell atoms. The obtained ground-state energies are in very good agreement with the exact values as well as other state of the art quantum chemistry calculationsComment: 4 pages, 2 figures, corrected typo

Exchange-energy functionals for finite two-dimensional systems

Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole potentials and exchange energies is found when compared with the exact-exchange reference data for the two-dimensional uniform electron gas and few-electron quantum dots, respectively. Thereby, this work significantly improves the availability of approximate density functionals for dealing with electrons in quasi-two-dimensional structures, which have various applications in semiconductor nanotechnology.Comment: 5 pages, 3 figure

Optimized Effective Potential Method in Current-Spin Density Functional Theory

Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional theory, approximations to the exchange-correlation energy based on the model of the uniform electron gas face problems in practical applications. In this work, explicitly orbital-dependent functionals are used and a generalization of the Optimized Effective Potential (OEP) method to the CSDFT framework is presented. A simplifying approximation to the resulting integral equations for the exchange-correlation potentials is suggested. A detailed analysis of these equations is carried out for the case of open-shell atoms and numerical results are given using the exact-exchange energy functional. For zero external magnetic field, a small systematic lowering of the total energy for current-carrying states is observed due to the inclusion of the current in the Kohn-Sham scheme. For states without current, CSDFT results coincide with those of spin density functional theory.Comment: 11 pages, 3 figure

Exchange-correlation orbital functionals in current-density-functional theory: Application to a quantum dot in magnetic fields

The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a two-dimensional quantum dot in external magnetic fields is investigated. Excellent agreement with quantum Monte Carlo results is obtained when self-interaction corrected correlation energies from the standard local spin-density approximation are added to exact-exchange results. Full self-consistency within the complete current-spin-density-functional framework is found to be of minor importance.Comment: 5 pages, 2 figures, submitted to PR

Constraining Dark Matter with the Long-Term Variability of Quasars

By comparing the results of numerical microlensing simulations to the observed long-term variability of quasars, strong upper limits on the cosmological density of compact objects in the mass range 0.01 to 0.0001 solar masses may be imposed. Using recently developed methods to better approximate the amplification of large sources, we investigate in what way the constraints are affected by assumptions concerning the size of the optical continuum-emitting region of quasars in the currently favored (Omega_M=0.3, Omega_Lambda=0.7) cosmology.Comment: 3 pages, 2 figures, to appear in the proceedings from the conference "Lighthouses of the Universe: The Most Luminous Celestial Objects and Their Use for Cosmology", Garching, August 2001 (Springer-Verlag

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

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