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Density functional theory in the solid state.

Abstract:

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 ab...

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Publication status:
Published

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Publisher copy:
10.1098/rsta.2013.0270

Authors


Hasnip, PJ More by this author
Probert, MI More by this author
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Journal:
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Volume:
372
Issue:
2011
Pages:
20130270
Publication date:
2014-03-05
DOI:
EISSN:
1471-2962
ISSN:
1364-503X
URN:
uuid:10b385a8-062f-4ce1-ae5c-e43ffed0a7f8
Source identifiers:
452189
Local pid:
pubs:452189

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