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Density functional theory in the solid state

Hasnip, Philip J.; Refson, Keith; Probert, Matt I.J.; Yates, Jonathan R.; Clark, Stewart J.; Pickard, Chris J.

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Philip J. Hasnip

Keith Refson

Matt I.J. Probert

Jonathan R. Yates

Chris J. Pickard


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 long-standing 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.


Hasnip, P. J., Refson, K., Probert, M. I., Yates, J. R., Clark, S. J., & Pickard, C. J. (2014). Density functional theory in the solid state. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 372(2011), Article 20130270.

Journal Article Type Article
Online Publication Date Feb 10, 2014
Publication Date Mar 13, 2014
Deposit Date Jun 3, 2014
Publicly Available Date Jun 4, 2014
Journal Philosophical Transactions of the Royal Society of London A: Mathematical, Physical and Engineering Sciences.
Print ISSN 1364-503X
Electronic ISSN 1471-2962
Publisher The Royal Society
Peer Reviewed Peer Reviewed
Volume 372
Issue 2011
Article Number 20130270
Keywords Density functional theory, Condensed matter theory, Computational materials science, Electronic structure theory, Computational chemistry.


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