PEXSI-$\Sigma$: a Green’s function embedding method for Kohn–Sham density functional theory
نویسندگان
چکیده
منابع مشابه
Pexsi-ς: a Green’s Function Embedding Method for Kohn-sham Density Functional Theory
In this paper, we propose a new Green’s function embedding method called PEXSI-Σ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green’s function embedding methods from a numerical linear algebra perspective. The PEXSI-Σ method approximates the density matrix using a set of nearly optimally chosen Green’...
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ژورنال
عنوان ژورنال: Annals of Mathematical Sciences and Applications
سال: 2018
ISSN: 2380-288X,2380-2898
DOI: 10.4310/amsa.2018.v3.n2.a3