Publication Date:
2011-07-13
Description:
Author(s): Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Charles J. Moore, Christopher C. Fischer, Kristin A. Persson, and Gerbrand Ceder 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... [Phys. Rev. B 84, 045115] Published Tue Jul 12, 2011
Keywords:
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
Permalink