Formation enthalpies by mixing GGA and GGA + U calculations

Formation enthalpies by mixing GGA and GGA + U calculations

Standard approximations to the density functional theory exchange-correlation functional have been extraordinary successful, but calculating formation enthalpies of reactions involving compounds with both localized and delocalized electronic states remains challenging. In this work we examine the sh...

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Bibliographic Details
Main Authors: Jain, Anubhav, Hautier, Geoffroy, Ong, Shyue Ping, Moore, Charles Jacob, Fischer, Christopher C., Persson, Kristin A., Ceder, Gerbrand
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: American Physical Society 2011
Online Access:http://hdl.handle.net/1721.1/67053

Internet

http://hdl.handle.net/1721.1/67053

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