picture Delley Bernard Delley

Dr. Bernard Delley
room: whga/123
phone: +41 56 310 36 65
bernard.delley@psi.ch

Research statement

My interests are in using theory and computation to better understand phenomena in a broad range of applications ranging from physics, chemistry and engineering: properties of unusual solids; surfaces and chemisorption; molecular properties; X-ray spectroscopies. Development of computer codes for density functional theory DMol3; Shockley semiconductor device simulations; crystal field atomic multiplets for X-ray spectroscopy; core and valence spectroscopy of correlated eletronic states in mixed valence compounds.

Selected Publications

  • Systematic computation of crystal-field multiplets for x-ray core spectroscopies. A. Uldry, F. Vernay, and BD, Phys. Rev. B 85, 125133 2012.
  • Automatic hot pixel recognition and correction for digital cameras and other pixel detectors patent WO2012116862 (A1) - 2012-09-07 priority numbers EP20110156851 2011-03-03.
  • Guanidinium Formate Decomposition on the (101) TiO2-Anatase Surface: with T Todorova D Peitz O Kröcher A Wokaun, J. Phys. Chem. C115, 1195-1203 2011.
  • Time-dependent Density Functional Theory with DMol3. J. Phys. Cond. Mat. 22, 384208, 2010.
  • Evidence for weak electronic correlations in iron pnictides. with WL Yang, F Vernay, J van den Brink, TP Devereaux et al Phys. Rev. B 80, 014508, 2009.
  • Surface structure of Sn-doped In2O3 (111) thin films by STM. EH Morales, Y He, M Vinnichenko, B Delley and U Diebold, New J. Phys. 10, 125030, 2008.
  • Role of oxygen vacancies in Cr-doped SrTiO3 for resistance-change memory. with M Janousch, GI Meijer, U Staub et al, Adv. Mat. 19, 2232, 2007.
  • The conductor-like screening model for polymers and surfaces. Molecular Simulation 32, 117-123, 2006.
  • Dissociation of O2 at Al(111): The Role of Spin Selection Rules. with J Behler, S Lorenz, K Reuter and M Scheffler, Phys. Rev. Lett. 94, 036104, 2005.
  • Hardness conserving semilocal pseudopotentials Phys. Rev. B, 66, 155125 2002.
  • From molecules to solids with the DMol3 approach J. Chem. Phys. 2000, 113, 7756.
  • A Scattering Theoretic Approach to Scalar Relativistic Corrections on Bonding, Int. J. Quant. Chem.,1998, 69, 423.
  • Kondo Scattering at a Single Magnetic Impurity, with J. Li, W.-D. Schneider and R. Berndt, Phys. Rev. Lett.,1998, 80, 2893.
  • Giant lifetimes of optically excited states and the elusive structure of sodiumnitroprusside, with J. Schefer and Th. Woike, J. Chem. Phys., 1997, 107, 10067.
  • High Order Integration Schemes on the Unit Sphere, J. Comp. Chem., 1996, 17, 1152.
  • The Generation and Use of Delocalized Internal Coordinates in Geometry Optimization, with Jon Baker and Alain Kessi, J. Chem. Phys., 1996, 105, 192.
  • Size Dependence of Band Gaps in Silicon Nanostructures, with Edgar Steigmeier, Applied Physics Letters, 1995, 67, 2370.
  • 2-Dimensional Simulation of High Efficiency Silicon Solar Cells, with Helmut Kiess, Solar Energy Materials and Solar Cells, 1994, 33, 1.
  • An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules, J. Chem. Phys., 1990, 92, 508.
  • Characterization of f-Electrons ... X-Ray Photoelectron Spectroscopy., H. Moser, BD, W.-D. Schneider and Y. Baer, Phys. Rev. B 1984,29, 2947.

    Awards

  • Fellow of the American Physical Society
  • Fellow of the American Association for the Advancement of Science
  • Fellow of the Australian Research Counsil: short term visiting scientist
  • Seymour Cray Prize Scientific Computing

    Links

    Full publication list of B. Delley
    up - condensed matter theory at PSI
    theory and modelling of materials and matter at PSI
    NUM department at PSI
    Paul Scherrer Institut

    programs and downloads

    DMol3 - publications
    Systematic computation of crystal-field multiplets for x-ray core spectroscopies. - multiplet spectra: XAS, RIXS etc and downloads
    Dr. Bernard Delley
    Paul Scherrer Institut
    WHGA/123
    CH-5232 Villigen PSI
    Switzerland
    Tel.: +41 56 310 36 65
    Fax: +41 56 310 31 31
    E-mail: bernard.delley@psi.ch
    Oct. 2012 BD