CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.
Workshop in Oxford
The CASTEP developers will hold a hands-on workshop 19th-23th August in Oxford. There will be a particular focus on Nuclear Magnetic Resonance (NMR) and vibrational (IR, Raman, INS) spectroscopies as well as Ab-initio Random Structure Searching (AIRSS).
Quantum Nature of the Proton Using CASTEP's ab initio path-integral molecular dynamics, water-hydroxyl overlayers on transition metal surfaces have been shown to exhibit surprisingly pronounced quantum nuclear effects. ref.