Thomas Bligaard


Thomas Bligaard

Department of Energy Conversion and Storage


Building 312A Room 005

2800 Kgs. Lyngby



Thomas Bligaard


Machine learning/AI Materials Design Heterogeneous Catalysis Density Functional Theory Statistical Mechanics Micro Kinetic Modelling Rate Theory Optimization Algorithmus Surface Science Exchange-correlation Functionals Numerical methods and algorithms

My research goals are to understand and to design functional materials through the use of atomic-scale computer simulations and to establish the tools to do so. The methodologies I utilize are primarily machine learning, quantum mechanics, density functional theory, numerical analysis, statistical mechanics, micro kinetic modeling, and rate theory. Group page: https://www.fysik.dtu.dk/english/research-sections/cattheory/catalysis-data-science Research: https://publons.com/researcher/2815912/thomas-bligaard/publications/