AB initio treatments of quasidegenerate many-body perturbation theory within the effective valence shell Hamiltonian formalism

Karl F. Freed; Maurice G. Sheppard

doi:10.1021/j100209a004

AB initio treatments of quasidegenerate many-body perturbation theory within the effective valence shell Hamiltonian formalism

The Journal of Physical Chemistry ◽

10.1021/j100209a004 ◽

1982 ◽

Vol 86 (12) ◽

pp. 2130-2133 ◽

Cited By ~ 17

Author(s):

Karl F. Freed ◽

Maurice G. Sheppard

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Hamiltonian Formalism ◽

Valence Shell ◽

Many Body ◽

Many Body Perturbation Theory ◽

Effective Valence

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Analysis of ab initio effective valence shell Hamiltonian calculations using third order quasidegenerate many‐body perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.442619 ◽

1981 ◽

Vol 75 (9) ◽

pp. 4507-4524 ◽

Cited By ~ 92

Author(s):

Maurice G. Sheppard ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Valence Shell ◽

Many Body ◽

Third Order ◽

Many Body Perturbation Theory ◽

Effective Valence

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Effective valence shell Hamiltonian and potential curves of the oxygen molecule from quasidegenerate many‐body perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.459750 ◽

1991 ◽

Vol 94 (5) ◽

pp. 3778-3789 ◽

Cited By ~ 29

Author(s):

Alfred W. Kanzler ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Oxygen Molecule ◽

Valence Shell ◽

Many Body ◽

Many Body Perturbation Theory ◽

Effective Valence ◽

Potential Curves

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Test of transferability in the exact effective valence shell Hamiltonian of quasi-degenerate many-body perturbation theory: O2+ calculation from O2 effective Hamiltonian

Chemical Physics Letters ◽

10.1016/0009-2614(85)80253-0 ◽

1985 ◽

Vol 113 (3) ◽

pp. 249-252 ◽

Cited By ~ 7

Author(s):

John J. Oleksik ◽

Toshikazu Takada ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Valence Shell ◽

Effective Hamiltonian ◽

Many Body ◽

Many Body Perturbation Theory ◽

Effective Valence

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Convergence studies of the effective valence shell Hamiltonian for correlation energies of the fluorine atom and its ions using third order quasidegenerate many‐body perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.442620 ◽

1981 ◽

Vol 75 (9) ◽

pp. 4525-4538 ◽

Cited By ~ 55

Author(s):

Maurice G. Sheppard ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Fluorine Atom ◽

Valence Shell ◽

Many Body ◽

Third Order ◽

Many Body Perturbation Theory ◽

Effective Valence

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Electronic structure and bond length dependence of the effective valence shell Hamiltonian of S2 as studied by quasidegenerate many‐body perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.452753 ◽

1987 ◽

Vol 86 (5) ◽

pp. 2899-2908 ◽

Cited By ~ 29

Author(s):

Xiao‐Chuan Wang ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Bond Length ◽

Valence Shell ◽

Many Body ◽

Length Dependence ◽

Many Body Perturbation Theory ◽

Effective Valence

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Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00763 ◽

2019 ◽

Vol 16 (2) ◽

pp. 1188-1199 ◽

Cited By ~ 3

Author(s):

Marco Cazzaniga ◽

Fausto Cargnoni ◽

Marta Penconi ◽

Alberto Bossi ◽

Davide Ceresoli

Keyword(s):

Optical Properties ◽

Perturbation Theory ◽

Ab Initio ◽

Many Body ◽

Electronic And Optical Properties ◽

Many Body Perturbation Theory

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Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

Scientific Reports ◽

10.1038/srep14358 ◽

2015 ◽

Vol 5 (1) ◽

Cited By ~ 60

Author(s):

Soohaeng Yoo Willow ◽

Michael A. Salim ◽

Kwang S. Kim ◽

So Hirata

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Ab Initio ◽

Liquid Water ◽

Second Order ◽

Ab Initio Molecular Dynamics ◽

Many Body ◽

Property Prediction ◽

Many Body Perturbation Theory

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Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4880695 ◽

2014 ◽

Vol 140 (21) ◽

pp. 214315 ◽

Cited By ~ 5

Author(s):

Huabing Yin ◽

Yuchen Ma ◽

Xiaotao Hao ◽

Jinglin Mu ◽

Chengbu Liu ◽

...

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Optical Absorption ◽

Ab Initio ◽

Many Body ◽

Diamond Nanoparticles ◽

Many Body Perturbation Theory

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Relativistic multireference many-body perturbation theory for open-shell ions with multiple valence shell electrons: the transition rates and lifetimes of the excited levels in chlorinelike Fe X

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/43/7/074022 ◽

2010 ◽

Vol 43 (7) ◽

pp. 074022 ◽

Cited By ~ 13

Author(s):

Yasuyuki Ishikawa ◽

Juan A Santana ◽

Elmar Träbert

Keyword(s):

Perturbation Theory ◽

Open Shell ◽

Valence Shell ◽

Transition Rates ◽

Many Body ◽

Many Body Perturbation Theory

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Optoelectronic Properties of Halide Perovskites with ab Initio Many-body Perturbation Theory

10.29363/nanoge.nfm.2019.074 ◽

2019 ◽

Author(s):

Linn Leppert

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Optoelectronic Properties ◽

Many Body ◽

Many Body Perturbation Theory ◽

Halide Perovskites

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