New Orbital Free Simulation Method Based on the 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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A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a corre...
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ژورنال
عنوان ژورنال: Applied and Computational Mathematics
سال: 2017
ISSN: 2328-5605
DOI: 10.11648/j.acm.20170604.16