20 ab-initio PhD positions

PhD student in Theoretical Physics, Ab initio methods and energy materials

have significantly more experience, e.g. already have a Ph.D. Previous experience with DFT ab-initio calculation of materials coupled with experience with machine learning algorithms is particularly

PhD student in Theoretical Physics, Ab initio methods and energy materials

. Previous experience with DFT ab-initio calculation of materials coupled with experience with machine learning algorithms is particularly meritorious. Python programming skills are required. Since research

PhD student in computational condensed matter physics

understanding and analyzing hard, refractory alloys for potential industrial applications. Static and dynamical (ab initio, DFT) simulations of the materials will allow you to explore high-temperature

PhD: High-throughput screening of 2D spintronic materials

applications relevant to the PEPR Spin, based on ab initio simulations. We will use high-performance computing and high-throughput techniques to screen a database of exfoliable 2D materials (Materials Cloud) and

PhD student in computational condensed matter physics

combined with analytical method  developments. The focus is on understanding and analyzing hard, refractory alloys for potential industrial applications. Static and dynamical (ab initio, DFT) simulations

2 DAAD PhD Scholarships in Sustainable Metallurgy for Students from Developing Countries

, direct electroreduction (electrolysis) and plasma synthesis. Correlating experimental, ab initio and multi-scale simulation as well as machine learning techniques is central to our mission: Development and

PhD Studentship - Defects, Disorder and Dynamics in Topological Insulators and the Implications for Functional Next Generation Quantum Devices

theory calculations and advanced ab-initio MD methods to explore the influence of structural ordering on the anharmonicity of bulk phonon properties of these materials. When coupled with experimental data

PhD scholarship: Computational Prediction of Nuclear Fission Products Behavior in a Molten Salt Reactor – DTU Chemistry

matrix of MSRs. We will benchmark the framework against experimental data. Our approach consists in coupling ab-initio quantum and classical molecular dynamics (MD) modelling techniques with x-ray

PhD Studentship: Excitations in antiferromagnets and altermagnets

to perform multiscale modelling where we work independently from experiments, starting from the basic principles of quantum mechanics using so-called ab initio methods and propagating information

PhD in the Computational Modelling of Materials

institutions - Imperial College London. Responsibilities The prospective student will use computational methods, including ab-initio electronic structure simulations to study the fundamental properties