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Physical Review Research
Article . 2023 . Peer-reviewed
License: CC BY
Data sources: Crossref
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Physical Review Research
Article . 2023
Data sources: DOAJ
https://dx.doi.org/10.48550/ar...
Article . 2021
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Noncollinear density functional theory

Authors: Zhichen Pu; Hao Li; Ning Zhang; Hong Jiang; Yiqin Gao; Yunlong Xiao; Qiming Sun; +2 Authors

Noncollinear density functional theory

Abstract

An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies the correct collinear limit for any kind of functionals, guaranteeing that the exact collinear functional after generalized is still exact for collinear spins. Besides, it has well-defined and numerically stable functional derivatives, a desired feature for non-collinear and spin-flip time-dependent density functional theory. Furthermore, it provides local torque, hinting at its applications in spin dynamics.

17 pages, 10 figures

Related Organizations
Keywords

Chemical Physics (physics.chem-ph), Quantum Physics, Physics, QC1-999, Physics - Chemical Physics, FOS: Physical sciences, Computational Physics (physics.comp-ph), Quantum Physics (quant-ph), Physics - Computational Physics

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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!
9
Top 10%
Average
Top 10%
Green
gold