Augmented Lagrangian formulation of orbital-free density functional theory
نویسندگان
چکیده
منابع مشابه
Orbital-corrected orbital-free density functional theory.
A new implementation of density functional theory (DFT), namely orbital-corrected orbital-free (OO) DFT, has been developed. With at most two non-self-consistent iterations, OO-DFT accomplishes the accuracy comparable to fully self-consistent Kohn-Sham DFT as demonstrated by its application on the cubic-diamond Si and the face-centered-cubic Ag systems. Our work provides a new impetus to furthe...
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We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, th...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2014
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2014.07.006