Predicting the Magnetic Ground State with VASP

Explore the challenges and techniques for predicting magnetic ground states using the Vienna ab-initio simulation package (VASP) in this 38-minute conference talk by Marie Therese Huebsch. Delve into the complexities of spin-density-functional theory (SDFT) energy landscapes and learn how to choose initial magnetic configurations using cluster multipole expansion. Gain insights into VASP's features for characterizing magnetic states at various approximation levels, practical tips for calculations, and upcoming developments. Understand the technical difficulties in finding magnetic ground states, including µeV-scale energy differences between configurations and the importance of starting points in calculations. Consider the reliability of SDFT magnetic ground states in relation to experimental results and the role of exchange and correlation effects.