Dr. Bernard Delley
ResearchDensity 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.
Selected PublicationsSystematic 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.
AwardsFellow 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
CMT condensed matter theory at PSI - old page
theory and modelling of materials and matter at PSI
NUM division at PSI
Paul Scherrer Institut
Yves(Physics Olympiad 2003 2004)
programs and downloadsDMol3 - publications
calculation of multiplet spectra: XAS, RIXS etc and downloads