Antiferromagnetic superexchange via3dstates of titanium in EuTiO3as seen from hybrid Hartree-Fock density functional calculations

Hirofumi Akamatsu; Yu Kumagai; Fumiyasu Oba; Koji Fujita; Hideo Murakami; Katsuhisa Tanaka; Isao Tanaka

doi:10.1103/physrevb.83.214421

Antiferromagnetic superexchange via3dstates of titanium in EuTiO3as seen from hybrid Hartree-Fock density functional calculations

Physical Review B ◽

10.1103/physrevb.83.214421 ◽

2011 ◽

Vol 83 (21) ◽

Cited By ~ 77

Author(s):

Hirofumi Akamatsu ◽

Yu Kumagai ◽

Fumiyasu Oba ◽

Koji Fujita ◽

Hideo Murakami ◽

...

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hartree Fock

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The smallest borazine-fused cyclacenes: Novel N–H conformations in cyclo-BN-anthracene and cyclo-BN-tetracene from Hartree-Fock and density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.09.012 ◽

2009 ◽

Vol 893 (1-3) ◽

pp. 9-16 ◽

Cited By ~ 4

Author(s):

Carey J. Johnson ◽

Robert W. Zoellner

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hartree Fock

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Structural and electronic properties of Mg, Zn, and Cd from Hartree-Fock and density functional calculations including hybrid functionals

Physical Review B ◽

10.1103/physrevb.75.205123 ◽

2007 ◽

Vol 75 (20) ◽

Cited By ~ 28

Author(s):

Ulrich Wedig ◽

Martin Jansen ◽

Beate Paulus ◽

Krzysztof Rosciszewski ◽

Priya Sony

Keyword(s):

Electronic Properties ◽

Density Functional Calculations ◽

Density Functional ◽

Hartree Fock ◽

Structural And Electronic Properties ◽

Hybrid Functionals

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Fully numerical Hartree‐Fock and density functional calculations. I. Atoms

International Journal of Quantum Chemistry ◽

10.1002/qua.25945 ◽

2019 ◽

Vol 119 (19) ◽

Cited By ~ 6

Author(s):

Susi Lehtola

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hartree Fock

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Density-functional calculations of NMR shielding constants using the localized Hartree–Fock method

Chemical Physics Letters ◽

10.1016/j.cplett.2003.10.139 ◽

2004 ◽

Vol 383 (1-2) ◽

pp. 115-121 ◽

Cited By ~ 40

Author(s):

Wolfgang Hieringer ◽

Fabio Della Sala ◽

Andreas Görling

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hartree Fock ◽

Shielding Constants

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Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange

The Journal of Chemical Physics ◽

10.1063/1.4974986 ◽

2017 ◽

Vol 146 (5) ◽

pp. 054109 ◽

Cited By ~ 3

Author(s):

Benjamin G. Janesko ◽

Emil Proynov

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hartree Fock

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Hartree–Fock and density functional calculations of the elastic constants of CaO

Journal of Physics and Chemistry of Solids ◽

10.1016/s0022-3697(00)00089-5 ◽

2001 ◽

Vol 62 (4) ◽

pp. 661-663 ◽

Cited By ~ 3

Author(s):

F. Marinelli ◽

M.-P. Habas ◽

A. Lichanot

Keyword(s):

Elastic Constants ◽

Density Functional Calculations ◽

Density Functional ◽

Hartree Fock

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Molecular properties of the boron trimer obtained by combined Hartree-Fock and density-functional calculations

Physical Review A ◽

10.1103/physreva.45.4731 ◽

1992 ◽

Vol 45 (7) ◽

pp. 4731-4733 ◽

Cited By ~ 2

Author(s):

Federico Moscardó

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Molecular Properties ◽

Hartree Fock

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ChemInform Abstract: Electron Affinities of Substituted p-Benzoquinones from Hybrid Hartree- Fock/Density-Functional Calculations.

ChemInform ◽

10.1002/chin.199639038 ◽

2010 ◽

Vol 27 (39) ◽

pp. no-no

Author(s):

S. E. BOESCH ◽

A. K. GRAFTON ◽

R. A. WHEELER

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Electron Affinities ◽

Hartree Fock

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Hartree-Fock and Density Functional Calculations on Graphics Processing Unit

Acta Chimica Sinica ◽

10.6023/a21020044 ◽

2021 ◽

Vol 79 (5) ◽

pp. 653

Author(s):

Yan Wang ◽

Yingqi Tian ◽

Zhong Jin ◽

Bingbing Suo

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Graphics Processing Unit ◽

Processing Unit ◽

Hartree Fock ◽

Graphics Processing

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Electron Affinities of Substitutedp-Benzoquinones from Hybrid Hartree−Fock/Density-Functional Calculations

The Journal of Physical Chemistry ◽

10.1021/jp952899q ◽

1996 ◽

Vol 100 (24) ◽

pp. 10083-10087 ◽

Cited By ~ 40

Author(s):

Scott E. Boesch ◽

Anthony K. Grafton ◽

Ralph A. Wheeler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Electron Affinities ◽

Hartree Fock

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