Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability

The Journal of Chemical Physics ◽

10.1063/1.4964903 ◽

2016 ◽

Vol 145 (16) ◽

pp. 164102 ◽

Author(s):

Zsuzsanna Tóth ◽

Peter Pulay

Keyword(s):

Symmetry Breaking ◽

Hartree Fock ◽

Triplet Instability

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Approximate energy correction for particle number symmetry breaking in constrained Hartree-Fock plus BCS calculations

Physical Review C ◽

10.1103/physrevc.41.341 ◽

1990 ◽

Vol 41 (1) ◽

pp. 341-349 ◽

Author(s):

P. Quentin ◽

N. Redon ◽

J. Meyer ◽

M. Meyer

Keyword(s):

Symmetry Breaking ◽

Particle Number ◽

Energy Correction ◽

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Localization and Symmetry Breaking of Molecular Hartree-Fock Orbitals

Localization and Delocalization in Quantum Chemistry ◽

10.1007/978-94-010-1778-7_13 ◽

1975 ◽

pp. 131-141 ◽

Author(s):

R. F. Prat

Keyword(s):

Symmetry Breaking ◽

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Symmetry-breaking in the independent particle model: nature of the singular behavior of Hartree–Fock potentials

Journal of Mathematical Chemistry ◽

10.1007/s10910-012-0093-8 ◽

2012 ◽

Vol 51 (2) ◽

pp. 427-450

Author(s):

Josef Paldus ◽

Tokuei Sako ◽

Xiangzhu Li ◽

Geerd H. F. Diercksen

Keyword(s):

Symmetry Breaking ◽

Particle Model ◽

Singular Behavior ◽

Hartree Fock ◽

Independent Particle ◽

Independent Particle Model

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The Hartree–Fock triplet instability: influence of conformation and substitution

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.11.023 ◽

2006 ◽

Vol 760 (1-3) ◽

pp. 75-85 ◽

Author(s):

Christine Geron ◽

George Dive ◽

Dominique Dehareng

Keyword(s):

Hartree Fock ◽

Triplet Instability

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Symmetry breaking in spin-restricted, open-shell Hartree-Fock wave functions

International Journal of Quantum Chemistry ◽

10.1002/qua.22098 ◽

2009 ◽

Vol 109 (8) ◽

pp. 1756-1765 ◽

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Symmetry Breaking ◽

Wave Functions ◽

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Symmetry breaking in the Hartree-Fock approximation for binuclear transition metal compounds-a theoretical investigation based on a variable model operator

International Journal of Quantum Chemistry ◽

10.1002/qua.560240206 ◽

1983 ◽

Vol 24 (2) ◽

pp. 185-237 ◽

Author(s):

Michael C. Böhm

Keyword(s):

Transition Metal ◽

Symmetry Breaking ◽

Theoretical Investigation ◽

Transition Metal Compounds ◽

Model Operator ◽

Variable Model ◽

Metal Compounds ◽

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Polyacene stability and the mechanism producing a new solution at the Hartree-Fock triplet instability threshold

Journal of Structural Chemistry ◽

10.1007/bf00754218 ◽

1985 ◽

Vol 26 (2) ◽

pp. 164-170 ◽

Author(s):

M. M. Mestechkin ◽

G. E. Vaiman ◽

A. L. Vul'fov

Keyword(s):

Instability Threshold ◽

Hartree Fock ◽

Triplet Instability

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Stability of Hartree–Fock solutions and symmetry breaking in the independent particle model:Abinitiocase study of the LCAO–MO–SCF solutions for finite chains of hydrogen atoms

The Journal of Chemical Physics ◽

10.1063/1.439112 ◽

1980 ◽

Vol 72 (12) ◽

pp. 6546-6559 ◽

Author(s):

M. Bénard ◽

J. Paldus

Keyword(s):

Symmetry Breaking ◽

Hydrogen Atoms ◽

Hartree Fock ◽

Independent Particle ◽

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Hartree-Fock symmetry-breaking in magnesium and nickel porphyrins

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04688-x ◽

1996 ◽

Vol 388 (1-3) ◽

pp. 293-297 ◽

Author(s):

M Piqueras

Keyword(s):

Symmetry Breaking ◽

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Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree–Fock Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01288 ◽

2018 ◽

Vol 14 (5) ◽

pp. 2418-2426 ◽

Author(s):

Daniel R. Nascimento ◽

A. Eugene DePrince

Keyword(s):

Symmetry Breaking ◽

Semidefinite Programming ◽

Spin Symmetry ◽

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