Bernard Delley

Dr. Bernard Delley phone: +41 56 310 36 65 Email:

Dr. Delley's research centers on three related aspects of modern electronic structure theory.

The first area of interest concerns the development of methods and algortihms in electronic structure theory. Particular emphasis is on various aspects of density functional theory. New methods for calculations with improved scaling properties both for molecules and solids are studied. Techniques to find structures in floppy systems are also investigated. New applications of pseudopotentials are under research.

A second focus is the development of state of the art density functional computer programs implementing many of those methods. The density functional program for molecules and solids DMol³, now a product of international collaboration, is used in industry and in academic institutions. Model Hamiltonian correlated electron programs and device simulation programs have also been developed. Another interest is to use computers to develop the algorithms.

The third focus is on the numerical calculation of the properties of materials and research is carried out often in close collaboration with experimentalists. The most recent work includes studies of zeolites and metastable states in nitrosyl compounds.

Selected Publications:

• 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.
• Properties of LaB6 elucidated by density functional theory. with R. Monnier, Phys. Rev. B 70, 193403, 2004.
• Massive thermostatting in isothermal density functional molecular dynamics simulations. with R. Windiks, J. Chem. Phys. 119, 2481 2003.
• Tailoring Confining Barriers for Surface States by Step Decoration: CO/vicinal Cu(111) with F. Baumberger, T. Greber and J. Osterwalder, Phys. Rev. Lett.,2002, 88, 23601.
• Point Defects, Ferromagnetism, and Transport in Calcium Hexaboride with R. Monnier, Phys. Rev. Lett.,2001, 87, 157204.
• 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.
• Full publication list of B. Delley
• DMol³ publications

Links:

• up - condensed matter theory at PSI
• Paul Scherrer Institut
• latest NuM progress report