Density functional theory in the canonical ensemble: I. General formalism
نویسندگان
چکیده
منابع مشابه
Density functional theory in the canonical ensemble: I General formalism
Abstract. Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in nanopore systems could certainly benefit from a mesoscopic DFT in the CE. The stumbling block is the fixed N constraint which is responsible for the...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2001
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/14/3/302