- Nothing amuses more harmlessly than computation and nothing is oftener applicable to real business or speculative enquiries. A thousand stories which the ignorant tell, and believe, die away at once, when the computist takes them in his grip.
- Samuel Johnson
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.
2014 Workshop in Oxford
The CASTEP developers will hold a hands-on workshop 18th-22nd 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). Workshop2014
DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV CASTEP has been used to investigate the vibrational properties of various phases of water-ice. CASTEP's prediction of Raman spectra were instrumental in interpreting the structural properties of the ice phases ref.