Dr. Bernard Delley

Senior scientist (Emeritus)
Condensed Matter Theory Group >>
Building/Room: WHGA/123

Paul Scherrer Institut
Forschungsstrasse 111
5232 Villigen PSI

  • Density Functional Theory
  • Xray and Neutron Spectroscopies, Multiplet Theory
  • Mixed Valency Compounds, Anderson Impurity Model
  • Semiconductor Devices, Drift-Diffusion Modelling
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.
  • 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 -> Article was among the selected 80 papers for the 80th Anniversary of JCP
  • Characterization of f-Electrons ... X-Ray Photoelectron Spectroscop
    H. Moser, BD, W.-D. Schneider and Y. Baer, Phys. Rev. B 1984,29, 2947
  • 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