Some identities in density-functional theory
نویسندگان
چکیده
منابع مشابه
Some reasons not to use spin projected density functional theory
Spin unrestricted calculations using density functional theory can yield wave functions with spin contamination. In conventional post Hartree–Fock calculations ~such as Mo”ller–Plesset perturbation theory!, spin projection can ameliorate some of the problems caused by spin contamination. However, spin projection can seriously degrade the quality of potential energy surfaces calculated by densit...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 1995
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.52.969