Precise density-functional method for periodic structures
نویسندگان
چکیده
منابع مشابه
Periodic subsystem density-functional theory.
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline so...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1991
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.44.7888