4 density-functional-theory-dft PhD positions in United Kingdom

PhD Studentship - Application of Linear-Scaling Quantum Mechanics Methods to Hydrogen Transport Through Complex Materials

Supervisory Team: Chris-Kriton Skylaris (80%) Jeremy Frey (20%) Project description: Density Functional Theory (DFT) calculations are typically limited to tens of atoms due to the steep increase

PhD Studentship: Machine Learning Potentials for Strength Studies in Hexagonal Close Packed Materials

accurate insights into materials properties far beyond the length-scales accessible to first-principles density functional theory (DFT), allowing us to simulate extensive defect structures and large-scale

PhD Studentship in AI-supported Computational Chemistry of Materials

of their properties, facilitating direct comparison with experiments. The PhD candidate in our group will utilise state-of-the-art computational modelling methods such as Density Functional Theory (DFT) and machine

PhD Studentship: Pushing the Scale Boundaries for Degradation Simulations of Industrially Relevant Materials

achieved by quantum mechanical calculations from first principles, in particular with Density Functional Theory (DFT) which achieves a good balance between accuracy and computational efficiency. DFT