CASTEP : Home Page. / Refson, Keith.

2018, Website.

Research output: Other contribution

Published

Abstract

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.
Original languageEnglish
TypeWebsite
Media of outputWebsite
Publication statusPublished - 2018
This open access research output is licenced under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License.

ID: 38975125