Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
نویسندگان
چکیده
منابع مشابه
Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation.
The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of...
متن کاملSelf-interaction corrected local-density-functional theory
The ever growing applicative importance of correlated materials, such as e.g. magnetic and superconducting oxides, urgently calls for a realistic and affordable description based on first-principles approaches. In this colloquium we review the formulation of pseudo-self-interaction-corrected local-densityfunctional theory (pSIC), and discuss its relation with comparable methods (LDA+U and hybri...
متن کاملSelf-interaction corrected electronic structure of Ti4O7, TiO2 and Ti2O3
We have studied three titanium oxides, rutile TiO2, Ti2O3, and Magnéli phase Ti4O7, using density functional theory with self-interaction corrections. We found that the ground state of the low temperature (T < 142 K) phase (or LT phase) of Ti4O7 is a new semiconducting state with antiferromagnetic coupling between two sublattices, while the high temperature (room temperature) phase (or HT phase...
متن کاملElectron correlation beyond the local density approximation: self-interaction correction in gadolinium.
We report on detailed first-principles calculations which focus on the magnetic and structural properties of the (0001) surface of gadolinium. The electronic correlation within the localized 4f states is treated within the self-interaction correction (SIC), thus going beyond the local spin-density approximation. The ferromagnetic ground state is predicted correctly if the SIC is applied; the ef...
متن کاملOrbital-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...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4936777