Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion

Low-dimensional beryllium systems constitute interesting case studies for the test of correlation methods because of the importance of both static and dynamical correlation in the formation of the bond. Aiming to describe the whole dissociation curve of extended Be systems we chose to apply the method of increments (MoI) in its multireference (MR) formalism. However, in order to do so an insight into the wave function was necessary. Therefore we started by focusing on the description of small Be chains via standard quantum chemical methods and gave a brief analysis of the main characteristics of their wave functions. We then applied the MoI to larger beryllium systems, starting from the Be6 ring. First, the complete active space formalism (CAS-MoI) was employed and the results were used as reference for local MR calculations of the whole dissociation curve. Despite this approach is well established for the calculation of systems with limited multireference character, its application to the description of whole dissociation curves still requires further testing. After discussing the role of the basis set, the method was finally applied to larger rings and extrapolated to an infinite chain

Non-LTE treatment of molecules in the photospheres of cool stars

We present a technique to treat systems with very many levels, like molecules, in non-LTE. This method is based on a superlevel formalism coupled with rate operator splitting. Superlevels consist of many individual levels that are assumed to be in LTE relative to each other. The usage of superlevels reduces the dimensionality of the rate equations dramatically and, thereby, makes the problem computationally more easily treatable. Our superlevel formalism retains maximum accuracy by using direct opacity sampling (dOS) when calculating the radiative transitions and the opacities. We developed this method in order to treat molecules in cool dwarf model calculations in non-LTE. Cool dwarfs have low electron densities and a radiation field that is far from a black body radiation field, both properties may invalidate the conditions for the common LTE approximation. Therefore, the most important opacity sources, the molecules, need to be treated in non-LTE. As a case study we applied our method to carbon monoxide. We find that our method gives accurate results since the conditions for the superlevel method are very well met for molecules. Due to very high collisional cross sections with hydrogen, and the high densities of H_2 the population of CO itself shows no significant deviation from LTE.Comment: AASTeX v50, 35 pages including 12 figures, accepted by Ap

Momentum distributions in time-dependent density functional theory: Product phase approximation for non-sequential double ionization in strong laser fields

We investigate the possibility to deduce momentum space properties from time-dependent density functional calculations. Electron and ion momentum distributions after double ionization of a model Helium atom in a strong few-cycle laser pulse are studied. We show that, in this case, the choice of suitable functionals for the observables is considerably more important than the choice of the correlation potential in the time-dependent Kohn-Sham equations. By comparison with the solution of the time-dependent Schroedinger equation, the insufficiency of functionals neglecting electron correlation is demonstrated. We construct a functional of the Kohn-Sham orbitals, which in principle yields the exact momentum distributions of the electrons and the ion. The product-phase approximation is introduced, which reduces the problem of approximating this functional significantly.Comment: 8 pages, 5 figures, RevTeX

The D/H Ratio in the Interstellar Medium toward the White Dwarf PG0038+199

We determine the D/H ratio in the interstellar medium toward the DO white dwarf PG0038+199 using spectra from the Far Ultraviolet Spectroscopic Explorer (FUSE), with ground-based support from Keck HIRES. We employ curve of growth, apparent optical depth and profile fitting techniques to measure column densities and limits of many other species (H2, NaI, CI, CII, CIII, NI, NII, OI, SiII, PII, SIII, ArI and FeII) which allow us to determine related ratios such as D/O, D/N and the H2 fraction. Our efforts are concentrated on measuring gas-phase D/H, which is key to understanding Galactic chemical evolution and comparing it to predictions from Big Bang nucleosynthesis. We find column densities log N(HI) = 20.41+-0.08, log N(DI)=15.75+-0.08 and log N(H2) = 19.33+-0.04, yielding a molecular hydrogen fraction of 0.14+-0.02 (2 sigma errors), with an excitation temperature of 143+-5K. The high HI column density implies that PG0038+199 lies outside of the Local Bubble; we estimate its distance to be 297 (+164,-104)pc (1 sigma). D/[HI+2H2] toward PG0038+199 is 1.91(+0.52,-0.42) e-5 (2 sigma). There is no evidence of component structure on the scale of Delta v > 8 km/s based on NaI, but there is marginal evidence for structure on smaller scales. The D/H value is high compared to the majority of recent D/H measurements, but consistent with the values for two other measurements at similar distances. D/O is in agreement with other distant measurements. The scatter in D/H values beyond ~100pc remains a challenge for Galactic chemical evolution.Comment: 59 pages, 7 tables, 18 figures (1 standalone), accepted by ApJ v2 minor typos correcte

First Light of Engineered Diffusers at the Nordic Optical Telescope Reveal Time Variability in the Optical Eclipse Depth of WASP-12b

We present the characterization of two engineered diffusers mounted on the 2.5 meter Nordic Optical Telescope, located at Roque de Los Muchachos, Spain. To assess the reliability and the efficiency of the diffusers, we carried out several test observations of two photometric standard stars, along with observations of one primary transit observation of TrES-3b in the red (R-band), one of CoRoT-1b in the blue (B-band), and three secondary eclipses of WASP-12b in V-band. The achieved photometric precision is in all cases within the sub-millimagnitude level for exposures between 25 and 180 seconds. Along a detailed analysis of the functionality of the diffusers, we add a new transit depth measurement in the blue (B-band) to the already observed transmission spectrum of CoRoT-1b, disfavouring a Rayleigh slope. We also report variability of the eclipse depth of WASP-12b in the V-band. For the WASP-12b secondary eclipses, we observe a secondary-depth deviation of about 5-sigma, and a difference of 6-sigma and 2.5-sigma when compared to the values reported by other authors in similar wavelength range determined from Hubble Space Telescope data. We further speculate about the potential physical processes or causes responsible for this observed variabilityComment: 11 pages, 9 figure

Exchange and correlation near the nucleus in density functional theory

The near nucleus behavior of the exchange-correlation potential $v_{xc}({\bf r})$ in Hohenberg-Kohn-Sham density functional theory is investigated. It is shown that near the nucleus the linear term of $O(r)$ of the spherically averaged exchange-correlation potential ${\bar v}_{xc}(r)$ is nonzero, and that it arises purely from the difference between the kinetic energy density at the nucleus of the interacting system and the noninteracting Kohn-Sham system. An analytical expression for the linear term is derived. Similar results for the exchange $v_{x}({\bf r})$ and correlation $v_{c}({\bf r})$ potentials are also obtained separately. It is further pointed out that the linear term in $v_{xc}({\bf r})$ arising mainly from $v_{c}({\bf r})$ is rather small, and $v_{xc}({\bf r})$ therefore has a nearly quadratic structure near the nucleus. Implications of the results for the construction of the Kohn-Sham system are discussed with examples.Comment: 10 page

On the violation of a local form of the Lieb-Oxford bound

In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bound. In its original global expression, the bound represents a rigorous lower limit for the indirect Coulomb interaction energy. Here we employ exact-exchange calculations for the G2 test set to show that the local form of the bound is violated in an extensive range of both the dimensionless gradient and the average electron density. Hence, the results demonstrate the severity in the usage of the local form of the bound in functional development. On the other hand, our results suggest alternative ways to construct accurate density functionals for the exchange energy.Comment: (Submitted on 27 April 2012

Seismological constraints on the high-gravity DOV stars PG2131+066 and PG 1707+427

A seismological study of the pulsating PG1159 stars PG2131+066 and PG 1707+427 is presented. We perform extensive adiabatic computations of g-mode pulsation periods of PG1159 evolutionary models with stellar masses ranging from 0.530 to 0.741 Msun. We constrain the stellar mass of PG2131+066 and PG 1707+427 by comparing the observed period spacing of each star with the theoretical asymptotic period spacings and with the average of the computed period spacings. We also employ the individual observed periods to find representative seismological models for both stars.Comment: Proceedings, 16th European White Dwarf Workshop, Barcelona, 200

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a Pad\'e fit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to significant precision. We also present the Hartree-Fock cohesive energy of LiH (converged to within sub-meV) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.Comment: 7.5 pages, 2 figures, submitted to Phys. Rev. B; v2: typos removed, References adde