alt="Paul Scherrer Institut">
Dr. Bernard Delley |
phone: +41 56 310 36 65
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
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
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
and metastable states in nitrosyl compounds.
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,
- 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,
- 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