Some thoughts about Jürgen Hafner's work in computational materials science

Jurgen Hafner started in the early 1970s with pseudopotential calculations on the structures and properties of sp-bonded metals, improving on work done elsewhere [1]. This expanded in four directions: transition metals, molten metals, magnetism and alloys, and combinations of these. As well as electronic structure calculations, he helped to advance the statistical mechanical classical theory of liquids for the molten metals [2]. In magnetism he was one of the pioneers of calculations with non-collinear spins [3,4]. As well as simple (solid and molten) alloys, he also treated materials with strong chemical interaction such as sulphides and liquids such as arsenic and tellurium [5,6].