Fate of density functional theory in high-pressure solid hydrogen

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton zero-point energy using three popular exchange-correlation functionals: the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation, and the semi-local Becke-Lee-Yang-Parr (BLYP) functional. We focus on the solid molecular P$6_3$/m, C2/c, Cmca-12, and Cmca structures in the pressure range from $100<P<500$ GPa over which phases I, II and III are observed experimentally. At the static level of theory, in which proton zero-point energy is ignored, the LDA, PBE and BLYP functionals give very different structural transition and metallization pressures, with the BLYP phase diagram in better agreement with experiment. Nevertheless, all three functionals provide qualitatively the same information about the band gaps of the four structures and the phase transitions between them. Going beyond the static level, we find that the frequencies of the vibron modes observed above 3000 cm$^{-1}$ depend strongly on the choice of exchange-correlation functional, although the low-frequency part of the phonon spectrum is little affected. The largest and smallest values of the proton zero-point energy, obtained using the BLYP and LDA functionals, respectively, differ by more than 10 meV/proton. Including the proton zero-point energy calculated from the phonon spectrum within the harmonic approximation improves the agreement of the BLYP and PBE phase diagrams with experiment. Taken as a whole, our results demonstrate the inadequacy of mean-field-like density functional calculations of solid molecular hydrogen in phases I, II and III and emphasize the need for more sophisticated methods.Comment: Accepted for publicatio

Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen

We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating Cmca-12 structure to the metallic Cmca structure at around 375 GPa. The $GW$ band gap of Cmca-12 closes at roughly the same pressure. In the dynamic DMC phase diagram, which includes the effects of zero-point energy, the Cmca-12 structure remains stable up to 430 GPa, well above the pressure at which the $GW$ band gap closes. Our results predict that the semimetallic state observed experimentally at around 360 GPa [Phys. Rev. Lett. {\bf 108}, 146402 (2012)] may correspond to the Cmca-12 structure near the pressure at which the band gap closes. The dynamic DMC phase diagram indicates that the hexagonal close packed $P6_3/m$ structure, which has the largest band gap of the insulating structures considered, is stable up to 220 GPa. This is consistent with recent X-ray data taken at pressures up to 183 GPa [Phys. Rev. B {\bf 82}, 060101(R) (2010)], which also reported a hexagonal close packed arrangement of hydrogen molecules

Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations

We introduce a simple but efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground state total energy, we greatly reduce the sampling errors caused by twist-dependent fluctuations in the particle number. We apply this method to the electron gas and to metallic lithium, aluminum, and solid atomic hydrogen. We show that, even when using a small number of twists, grand-canonical twist averaging of the grand potential produces better estimates of ground state energies than the widely used canonical twist-averaging approach

Affective bias and current, past and future adolescent depression: A familial high risk study.

Affective bias is a common feature of depressive disorder. However, a lack of longitudinal studies means that the temporal relationship between affective bias and depression is not well understood. One group where studies of affective bias may be particularly warranted is the adolescent offspring of depressed parents, given observations of high rates of depression and a severe and impairing course of disorder in this group

Hydrodynamic modelling of accretion flows

In the proceedings of this, and of several recent close binary conferences, there have been several contributions describing smoothed particle hydrodynamics simulations of accretion disks. It is apposite therefore to review the numerical scheme itself with emphasis on its advantages for disk modelling, and the methods used for modelling viscous processes.Comment: 3 pages, to appear in proceedings of IAU Colloquium 194: Compact binaries in the galaxy and beyon

The effect of quantization on the FCIQMC sign problem

The sign problem in Full Configuration Interaction Quantum Monte Carlo (FCIQMC) without annihilation can be understood as an instability of the psi-particle population to the ground state of the matrix obtained by making all off-diagonal elements of the Hamiltonian negative. Such a matrix, and hence the sign problem, is basis dependent. In this paper we discuss the properties of a physically important basis choice: first versus second quantization. For a given choice of single-particle orbitals, we identify the conditions under which the fermion sign problem in the second quantized basis of antisymmetric Slater determinants is identical to the sign problem in the first quantized basis of unsymmetrized Hartree products. We also show that, when the two differ, the fermion sign problem is always less severe in the second quantized basis. This supports the idea that FCIQMC, even in the absence of annihilation, improves the sign problem relative to first quantized methods. Finally, we point out some theoretically interesting classes of Hamiltonians where first and second quantized sign problems differ, and others where they do not.Comment: 4 pages w/ 2 page appendix, 2 figures, 1 tabl

Discovery of disc precession in the M31 dipping X-ray binary Bo 158

We present results from three XMM-Newton observations of the M31 low mass X-ray binary XMMU J004314.4+410726.3 (Bo 158), spaced over 3 days in 2004, July. Bo 158 was the first dipping LMXB to be discovered in M31. Periodic intensity dips were previously seen to occur on a 2.78-hr period, due to absorption in material that is raised out of the plane of the accretion disc. The report of these observations stated that the dip depth was anti-correlated with source intensity. However, our new observations do not favour a strict intensity dependance, but rather suggest that the dip variation is due to precession of the accretion disc. This is to be expected in LMXBs with a mass ratio <~ 0.3 (period <~ 4 hr), as the disc reaches the 3:1 resonance with the binary companion, causing elongation and precession of the disc. A smoothed particle hydrodynamics simulation of the disc in this system shows retrograde rotation of a disc warp on a period of ~11 P_orb, and prograde disc precession on a period of ~29 P_orb. This is consistent with the observed variation in the depth of the dips. We find that the dipping behaviour is most likely to be modified by the disc precession, hence we predict that the dipping behaviour repeats on a 81+/-3 hr cycle.Comment: 9 pages, 6 figures, accepted for publication by MNRAS, changed conten

MixMAP: An R Package for Mixed Modeling of Meta-Analysis p Values in Genetic Association Studies

Genetic association studies are commonly conducted to identify genes that explain the variability in a measured trait (e.g., disease status or disease progression). Often, results of these studies are summarized in the form of a p value corresponding to a test of association between each single nucleotide polymorphisms (SNPs) and the trait under study. As genes are comprised of multiple SNPs, post hoc approaches are generally applied to determine gene-level association. For example, if any SNP within a gene is significantly associated with the trait at a genome-wide significance level (p < 5 x 10e-8), then the corresponding gene is considered significant. A complementary strategy, termed mix ed modeling of meta-analysis p values (MixMAP) was proposed recently to characterize formally the associations between genes (or gene regions) and a trait based on multiple SNP-level p values. Here, the MixMAP package is presented as a means for implementing the MixMAP procedure in R

Obstetrical ultrasound training of and practise by general practitioners in the private sector, Free State

Background: The aim of the study was to determine the level of obstetrical ultrasound training and practice of general practitioners in the Free State private sector. Methods: In this descriptive study, questionnaires were mailed to all general practitioners in the Free State private sector. The questionnaire included demographic information about the practitioner, the ultrasound profile of the practice, and the type of machine used. Results: Four hundred and eighty-one questionnaires were sent to general practitioners and 229 (47.6%) were returned. Of the 176 practising respondents, 47 (26.8%) used ultrasound. The majority of ultrasound examinations done per month were obstetrical. Eight practitioners had relevant qualifications for using ultrasound and more than a third (18, 38.3%) had no training in ultrasound use. Less than half (19, 40.4%) of the practitioners that use ultrasound were aware of the South African Association of Ultrasound in Obstetrics and Gynaecology (SASUOG). Conclusions: The response to the questionnaire was low and may have influenced the results. The study indicates that there are general practitioners who perform ultrasound examinations without training. As general practitioners mainly do obstetrical ultrasound, it is recommended that the SASUOG play a bigger role in their training. A diploma course in ultrasound and support from medical aid organisations to only pay full fees to doctors who can prove that they have sufficient ultrasound training and competence will be ideal. For full text, click here:SA Family Pract 2004,46(6): 25-2