In this master’s project, you will use state-of-the-art quantum-chemistry methods to predict and interpret the structural, electronic, and spectroscopic properties of molecular qubits such as transition-metal complexes and lanthanide complexes relevant to quantum-technology applications. The work directly connects non-relativistic and relativistic quantum theory with experiments, focusing on interpreting challenging magnetic properties such as zero-field splitting, g-tensors, and hyperfine couplings, and on large magnetic anisotropy and strong spin-orbit coupling.
Prerequisite knowledge:
Recommended courses to take during first semesters of master programme: