Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

Jacques K. Desmarais; Stanislav Komorovsky; Jean-Pierre Flament; Alessandro Erba

doi:10.1063/5.0051447

Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

The Journal of Chemical Physics ◽

10.1063/5.0051447 ◽

2021 ◽

Vol 154 (20) ◽

pp. 204110

Author(s):

Jacques K. Desmarais ◽

Stanislav Komorovsky ◽

Jean-Pierre Flament ◽

Alessandro Erba

Keyword(s):

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Two Component ◽

Self Consistent ◽

Consistent Approach

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Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

The Journal of Chemical Physics ◽

10.1063/1.5114902 ◽

2019 ◽

Vol 151 (7) ◽

pp. 074108 ◽

Cited By ~ 3

Author(s):

Jacques K. Desmarais ◽

Jean-Pierre Flament ◽

Alessandro Erba

Keyword(s):

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Two Component ◽

Self Consistent ◽

Consistent Approach

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Retraction: “Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories” [J. Chem. Phys. 151, 074108 (2019)]

The Journal of Chemical Physics ◽

10.1063/5.0050834 ◽

2021 ◽

Vol 154 (15) ◽

pp. 159901

Author(s):

Jacques K. Desmarais ◽

Jean-Pierre Flament ◽

Alessandro Erba

Keyword(s):

Density Functional ◽

Chem Phys ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Two Component ◽

Self Consistent ◽

Consistent Approach

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Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

The Journal of Chemical Physics ◽

10.1063/1.5114901 ◽

2019 ◽

Vol 151 (7) ◽

pp. 074107

Author(s):

Jacques K. Desmarais ◽

Jean-Pierre Flament ◽

Alessandro Erba

Keyword(s):

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Hartree Fock ◽

Two Component ◽

Self Consistent ◽

Consistent Approach

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One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

Physical Review Materials ◽

10.1103/physrevmaterials.1.033803 ◽

2017 ◽

Vol 1 (3) ◽

Cited By ~ 27

Author(s):

William P. Huhn ◽

Volker Blum

Keyword(s):

Density Functional Theory ◽

Band Structure ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Self Consistent

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Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00761-8 ◽

2001 ◽

Vol 344 (1-2) ◽

pp. 207-212 ◽

Cited By ~ 23

Author(s):

Laura Gagliardi ◽

Bernd Schimmelpfennig ◽

Laurent Maron ◽

Ulf Wahlgren ◽

Andrew Willetts

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Orbit Coupling ◽

Theory Approach ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Two Component ◽

Approach Theory

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Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

Chemical Physics ◽

10.1016/j.chemphys.2011.06.013 ◽

2012 ◽

Vol 395 ◽

pp. 82-86 ◽

Cited By ~ 7

Author(s):

Qun Zeng ◽

Xiang Chu ◽

Mingli Yang ◽

De-Yin Wu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupling Effect ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Density Functional Theory Study ◽

Functional Theory

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Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

The Journal of Chemical Physics ◽

10.1063/1.4811776 ◽

2013 ◽

Vol 139 (1) ◽

pp. 014106 ◽

Cited By ~ 29

Author(s):

Michael Filatov ◽

Wenli Zou ◽

Dieter Cremer

Keyword(s):

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Small Component ◽

Component Method ◽

Two Component

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Density Functional Theory Study of the Jahn−Teller Effect and Spin−Orbit Coupling for Copper and Gold Trimers

The Journal of Physical Chemistry A ◽

10.1021/jp040502p ◽

2005 ◽

Vol 109 (3) ◽

pp. 512-519 ◽

Cited By ~ 21

Author(s):

Yinghua Shen ◽

Joseph J. BelBruno

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Orbit Coupling ◽

Teller Effect ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Density Functional Theory Study ◽

Functional Theory ◽

Jahn Teller ◽

Jahn Teller Effect

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Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.5b00199 ◽

2015 ◽

Vol 6 (8) ◽

pp. 1461-1466 ◽

Cited By ~ 190

Author(s):

Mao-Hua Du

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Native Defects

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Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling

Molecular Physics ◽

10.1080/00268976.2020.1768313 ◽

2020 ◽

Vol 118 (19-20) ◽

pp. e1768313 ◽

Cited By ~ 1

Author(s):

Chaoqun Zhang ◽

Lan Cheng

Keyword(s):

Mean Field ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Component Theory ◽

Two Component ◽

Perturbative Treatment

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