Prediction of Magnetic and Electronic Phenomena in Molecular-Assembled Crystals

This grant supported two postdoctoral fellows who worked on a variety of problems related to the prediction of materials properties from first principles. Projects included optimization of a parallel code for calculating magnetic anisotropy parameters; application of the method to molecule-based magnets; studies of structural and electronic properties of interfaces between ferromagnets and semiconductors; and investigation and quantification of vibrational contributions to the Van der Waals interaction between molecules.