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Profile
Keywords
Machine learning/AI
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Materials Design
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Heterogeneous Catalysis
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Density Functional Theory
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Statistical Mechanics
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Micro Kinetic Modelling
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Rate Theory
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Optimization Algorithmus
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Surface Science
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Exchange-correlation Functionals
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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.
Research:
https://publons.com/researcher/2815912/thomas-bligaard/publications/
See profile and cv in DTU Orbit...