Comparisons of results from parametrized configuration interaction (PCI‐80) and from hybrid density functional theory with experiments for first row transition metal compounds

Margareta R. A. Blomberg; Per E. M. Siegbahn; Mats Svensson

doi:10.1063/1.471673

Comparisons of results from parametrized configuration interaction (PCI‐80) and from hybrid density functional theory with experiments for first row transition metal compounds

The Journal of Chemical Physics ◽

10.1063/1.471673 ◽

1996 ◽

Vol 104 (23) ◽

pp. 9546-9554 ◽

Cited By ~ 60

Author(s):

Margareta R. A. Blomberg ◽

Per E. M. Siegbahn ◽

Mats Svensson

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Configuration Interaction ◽

Density Functional ◽

Transition Metal Compounds ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Metal Compounds ◽

Hybrid Density Functional

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Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

The Journal of Physical Chemistry A ◽

10.1021/jp991060y ◽

1999 ◽

Vol 103 (34) ◽

pp. 6835-6844 ◽

Cited By ~ 139

Author(s):

S. J. A. van Gisbergen ◽

J. A. Groeneveld ◽

A. Rosa ◽

J. G. Snijders ◽

E. J. Baerends

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Transition Metal Compounds ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Metal Compounds ◽

Dependent Density

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Density functional theory studies of (TiO2)12 quantum ring and its electronic properties when doped with transition metal compounds

Acta Physica Sinica ◽

10.7498/aps.64.077102 ◽

2015 ◽

Vol 64 (7) ◽

pp. 077102

Author(s):

Yang Zhen-Qing ◽

Bai Xiao-Hui ◽

Shao Chang-Jin

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Electronic Properties ◽

Density Functional ◽

Transition Metal Compounds ◽

Quantum Ring ◽

Functional Theory ◽

Metal Compounds

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An open-source framework for analyzing N -electron dynamics. II. Hybrid density functional theory/configuration interaction methodology

Journal of Computational Chemistry ◽

10.1002/jcc.24896 ◽

2017 ◽

Vol 38 (28) ◽

pp. 2378-2387 ◽

Cited By ~ 12

Author(s):

Gunter Hermann ◽

Vincent Pohl ◽

Jean Christophe Tremblay

Keyword(s):

Density Functional Theory ◽

Open Source ◽

Configuration Interaction ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Electron Dynamics ◽

Functional Theory ◽

Open Source Framework ◽

Hybrid Density Functional

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The investigation of transition metal doped CuGaS2 for promising intermediate band materials

RSC Advances ◽

10.1039/c4ra10007g ◽

2014 ◽

Vol 4 (107) ◽

pp. 62380-62386 ◽

Cited By ~ 38

Author(s):

Miaomiao Han ◽

Xiaoli Zhang ◽

Z. Zeng

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Intermediate Band ◽

Screened Exchange ◽

Metal Doped ◽

Hybrid Density Functional

Metal (Fe, Co and Ni) doped CuGaS2 systems are systematically investigated by using a screened-exchange hybrid density functional theory, which shows that Fe and Ni doped CuGaS2 systems are potential candidates for the photovoltaic area.

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A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method

Chemical Physics ◽

10.1016/j.chemphys.2008.01.018 ◽

2008 ◽

Vol 349 (1-3) ◽

pp. 158-169 ◽

Cited By ~ 15

Author(s):

Eric V. Beck ◽

Eric A. Stahlberg ◽

Larry W. Burggraf ◽

Jean-Philippe Blaudeau

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Interaction Method ◽

Configuration Interaction Method ◽

Group Approach ◽

Functional Theory ◽

Graphical Unitary Group Approach ◽

Hybrid Density Functional

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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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Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1426-9 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 18

Author(s):

Bun Chan ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Order Of Magnitude ◽

Set Approximation ◽

Hybrid Density Functional

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Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02648g ◽

2019 ◽

Vol 21 (34) ◽

pp. 18612-18621 ◽

Cited By ~ 34

Author(s):

M. Idrees ◽

H. U. Din ◽

R. Ali ◽

G. Rehman ◽

T. Hussain ◽

...

Keyword(s):

Density Functional Theory ◽

Solar Cell ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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