A simple and efficient numerical scheme to integrate non-local potentials

As nuclear wave functions have to obey the Pauli principle, potentials issued from reaction theory or Hartree-Fock formalism using finite-range interactions contain a non-local part. Written in coordinate space representation, the Schrodinger equation becomes integro-differential, which is difficult to solve, contrary to the case of local potentials, where it is an ordinary differential equation. A simple and powerful method has been proposed several years ago, with the trivially equivalent potential method, where non-local potential is replaced by an equivalent local potential, which is state-dependent and has to be determined iteratively. Its main disadvantage, however, is the appearance of divergences in potentials if the wave functions have nodes, which is generally the case. We will show that divergences can be removed by a slight modification of the trivially equivalent potential method, leading to a very simple, stable and precise numerical technique to deal with non-local potentials. Examples will be provided with the calculation of the Hartree-Fock potential and associated wave functions of 16O using the finite-range N3LO realistic interaction.Comment: 8 pages, 2 figures, submitted to Eur. Phys. J.

Green functions for generalized point interactions in 1D: A scattering approach

Recently, general point interactions in one dimension has been used to model a large number of different phenomena in quantum mechanics. Such potentials, however, requires some sort of regularization to lead to meaningful results. The usual ways to do so rely on technicalities which may hide important physical aspects of the problem. In this work we present a new method to calculate the exact Green functions for general point interactions in 1D. Our approach differs from previous ones because it is based only on physical quantities, namely, the scattering coefficients, $R$ and $T$, to construct $G$. Renormalization or particular mathematical prescriptions are not invoked. The simple formulation of the method makes it easy to extend to more general contexts, such as for lattices of $N$ general point interactions; on a line; on a half-line; under periodic boundary conditions; and confined in a box.Comment: Revtex, 9 pages, 3 EPS figures. To be published in PR

First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations of oxygen vacancies and hydrogen adatoms are considered. Assuming that the surfaces are in thermodynamic equilibrium with an O2 and H2 gas phase we determine a phase diagram of the lowest-energy surface structures. For a wide range of temperatures and pressures we find that hydrogen will be adsorbed at the surface, preferentially with a coverage of 1/2 monolayer. At high temperatures and low pressures the hydrogen can be removed and a structure with 1/4 of the surface oxygen atoms missing becomes the most stable one. The clean, defect-free surface can only exist in an oxygen-rich environment with a very low hydrogen partial pressure. However, since we find that the dissociative adsorption of molecular hydrogen and water (if also the Zn-terminated surface is present) is energetically very preferable, it is very unlikely that a clean, defect-free (000-1)-O surface can be observed in experiment.Comment: 10 pages, 4 postscript figures. Uses REVTEX and epsf macro

Interatomic potentials for atomistic simulations of the Ti-Al system

Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were performed by the linear augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide reasonable description of the lattice thermal expansion, demonstrating their usefulness in the molecular dynamics or Monte Carlo studies at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in gamma-TiAl calculated with the EAM potential is in a fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in gamma-TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that gamm-TiAl is an antisite disorder compound in agreement with experimental data.Comment: 46 pages, 6 figures (Physical Review B, in press

Age at first birth in women is genetically associated with increased risk of schizophrenia

Prof. Paunio on PGC:n jäsenPrevious studies have shown an increased risk for mental health problems in children born to both younger and older parents compared to children of average-aged parents. We previously used a novel design to reveal a latent mechanism of genetic association between schizophrenia and age at first birth in women (AFB). Here, we use independent data from the UK Biobank (N = 38,892) to replicate the finding of an association between predicted genetic risk of schizophrenia and AFB in women, and to estimate the genetic correlation between schizophrenia and AFB in women stratified into younger and older groups. We find evidence for an association between predicted genetic risk of schizophrenia and AFB in women (P-value = 1.12E-05), and we show genetic heterogeneity between younger and older AFB groups (P-value = 3.45E-03). The genetic correlation between schizophrenia and AFB in the younger AFB group is -0.16 (SE = 0.04) while that between schizophrenia and AFB in the older AFB group is 0.14 (SE = 0.08). Our results suggest that early, and perhaps also late, age at first birth in women is associated with increased genetic risk for schizophrenia in the UK Biobank sample. These findings contribute new insights into factors contributing to the complex bio-social risk architecture underpinning the association between parental age and offspring mental health.Peer reviewe

Mental health and substance use problems among patients in substance use disorder treatment as reported by patients versus treatment personnel

Objective: We examined and compared mental health and substance use problems among patients in substance use disorder treatment as reported by both patients and treatment personnel, and explored the feasibility of the quadrant model in addressing severity of mental health and substance use based on reports by treatment personnel. Methods: Patients receiving inpatient substance use treatment at clinics in Norway were recruited for the study; 85 completed a cross-sectional survey. Treatment personnel completed a separate survey and gathered information from patient charts. Results: While there were minor differences in the patient and personnel reported prevalence of mental disorders in general (34 and 41%, respectively), there were significant differences in reported affective disorders (p ¼ 0.05) and personality disorders (p ¼ 0.02). Based on the quadrant model, 70.2% of the patients had a high severity of substance use and low severity of mental health problems, while 21.4% had high severity of both. Conclusions: The differences in reports of mental disorders are important, and future research should aim to increase the validity and reliability of reported mental health problems among patients with substance use disorders. The quadrant model does seem to be a feasible model in addressing the severity of such co-occurring disorders