picture Delley Bernard Delley

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

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: