Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

Szymon Śmiga; Odile Franck; Bastien Mussard; Adam Buksztel; Ireneusz Grabowski; Eleonora Luppi; Julien Toulouse

doi:10.1063/1.4964319

Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

The Journal of Chemical Physics ◽

10.1063/1.4964319 ◽

2016 ◽

Vol 145 (14) ◽

pp. 144102 ◽

Cited By ~ 20

Author(s):

Szymon Śmiga ◽

Odile Franck ◽

Bastien Mussard ◽

Adam Buksztel ◽

Ireneusz Grabowski ◽

...

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Density Functional ◽

Potential Method ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Self Consistent ◽

Optimized Effective Potential ◽

Hybrid Density Functional

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Self-Consistent Range-Separated Density-Functional Theory with Second-Order Perturbative Correction via the Optimized-Effective-Potential Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00807 ◽

2019 ◽

Vol 16 (1) ◽

pp. 211-223 ◽

Cited By ~ 8

Author(s):

Szymon Śmiga ◽

Ireneusz Grabowski ◽

Mateusz Witkowski ◽

Bastien Mussard ◽

Julien Toulouse

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Density Functional ◽

Potential Method ◽

Second Order ◽

Functional Theory ◽

Perturbative Correction ◽

Self Consistent ◽

Optimized Effective Potential

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Band-edge levels of the NaCl(100) surface: Self-consistent hybrid density functional theory compared to many-body perturbation theory

Physical Review B ◽

10.1103/physrevb.97.235447 ◽

2018 ◽

Vol 97 (23) ◽

Cited By ~ 6

Author(s):

Manuel Hochheim ◽

Thomas Bredow

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Band Edge ◽

Hybrid Density Functional Theory ◽

Many Body ◽

Functional Theory ◽

Self Consistent ◽

Many Body Perturbation Theory ◽

Hybrid Density Functional

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F and M centers in alkali halides: A theoretical study applying self-consistent dielectric-dependent hybrid density functional theory

Physical Review B ◽

10.1103/physrevb.102.184108 ◽

2020 ◽

Vol 102 (18) ◽

Author(s):

Michael Häfner ◽

Thomas Bredow

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Alkali Halides ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Self Consistent ◽

Hybrid Density Functional

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Simple Iterative Procedure for Optimized Effective Potential Method in Density Functional Theory and in Current Density Functional Theory

Journal of the Physical Society of Japan ◽

10.1143/jpsj.75.014302 ◽

2006 ◽

Vol 75 (1) ◽

pp. 014302 ◽

Cited By ~ 2

Author(s):

Keiji Kosaka

Keyword(s):

Density Functional Theory ◽

Current Density ◽

Effective Potential ◽

Iterative Procedure ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Optimized Effective Potential

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Optimized effective potential method in current-spin-density-functional theory

Physical Review A ◽

10.1103/physreva.74.062511 ◽

2006 ◽

Vol 74 (6) ◽

Cited By ~ 23

Author(s):

S. Pittalis ◽

S. Kurth ◽

N. Helbig ◽

E. K. U. Gross

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Effective Potential ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Optimized Effective Potential

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Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory

Physical Review B ◽

10.1103/physrevb.87.075103 ◽

2013 ◽

Vol 87 (7) ◽

Cited By ~ 21

Author(s):

I. Grabowski ◽

E. Fabiano ◽

F. Della Sala

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Density Functional ◽

Correlation Energy ◽

Potential Method ◽

Second Order ◽

Functional Theory ◽

Optimized Effective Potential

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The optimized effective potential method of density functional theory: Applications to atomic and molecular systems

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)64:1<95::aid-qua10>3.0.co;2-5 ◽

1997 ◽

Vol 64 (1) ◽

pp. 95-110 ◽

Cited By ~ 40

Author(s):

T. Grabo ◽

E. K. U. Gross

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Molecular Systems ◽

Method Of Density Functional ◽

Optimized Effective Potential

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Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

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Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optoelectronic Properties ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

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Hybrid Density Functional Theory Studies on the Magnetic Interactions and the Weak Covalent Bonding for the Phenalenyl Radical Dimeric Pair

Journal of the American Chemical Society ◽

10.1021/ja0177197 ◽

2002 ◽

Vol 124 (37) ◽

pp. 11122-11130 ◽

Cited By ~ 76

Author(s):

Yu Takano ◽

Takeshi Taniguchi ◽

Hiroshi Isobe ◽

Takashi Kubo ◽

Yasushi Morita ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Covalent Bonding ◽

Magnetic Interactions ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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