Thomas Bligaard

Senior Staff Scientist

Deputy Director for Theory, Task leader for method development

My goal is to design materials directly from atomic-scale simulations and to establish the tools and the concepts to systematically carry out this task. I currently focus primarily on the physical and chemical properties of surfaces, heterogeneous catalytic processes, the properties of transition metal alloys, the development of improved methods for sampling entropic contributions, and establishing methods for improving accuracy and error estimation in exchange and correlation functionals for electron density functional theory.

Theory PIs: