Density functional theory in the solid state

P.J. Hasnip, K. Refson, M.I.J. Probert, J.R. Yates, S.J. Clark, C.J. Pickard

Research output: Contribution to journalArticlepeer-review


Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure-property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the longstanding difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition.We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.
Original languageEnglish
Article number20130270
Number of pages26
Journal Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences
Issue number2011
Publication statusPublished - 13 Mar 2014

Cite this