long range exchange in extended systems

Jun chen... at gmail.com
Sat Aug 14 02:26:57 CEST 2010


Hi,

Long range exchange in extended systems is problematic. How to
truncate it in some hybrid functionals containing it, e.g. rcam-b3lyp
and mcy3, as did to PBE0 in JCTC, 2009, 5, 3010? Or, such functionals
are not appropriate choices for extended systems
Thanks,
Jun


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