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Project Euclid
Other literature type . 2007
Data sources: Project Euclid
Communications in Mathematical Sciences
Article . 2007 . Peer-reviewed
Data sources: Crossref
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A sub-linear scaling algorithm for computing the electronic structure of materials

Authors: García-Cervera, Carlos J.; Lu, Jianfeng; E, Weinan;

A sub-linear scaling algorithm for computing the electronic structure of materials

Abstract

We introduce a class of sub-linear scaling algorithms for analyzing the electronic structure of crystalline solids with isolated defects. We divide the localized orbitals of the electrons into two sets: one set associated with the atoms in the region where the deformation of the material is smooth (smooth region), and the other set associated with the atoms around the defects (non- smooth region). The orbitals associated with atoms in the smooth region can be approximated accurately using asymptotic analysis. The results can then be used in the original formulation to find the orbitals in the non-smooth region. For orbital-free density functional theory, one can simply partition the electron density into a sum of the density in the smooth region and a density in the non-smooth region. This kind of partition is not used for Kohn-Sham density functional theory and one uses instead the partition of the set of orbitals. As a byproduct, we develop the necessary real space formulations and we present a formulation of the electronic structure problem for a subsystem, when the electronic structure for the remaining part is known.

Related Organizations
Keywords

asymptotics, 35Q40, 34E05, sub-linear scaling algorithms, density functional theory, 74Q05, DFT-continuum approximation

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
15
Average
Top 10%
Average
Green
bronze