Stability of Hartree–Fock solutions and symmetry breaking in the independent particle model: A b i n i t i o case study of the LCAO–MO–SCF solutions for finite chains of hydrogen atoms

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Quantum Theory of Solids

1956 • 3,404 citations

Methods of Electronic Structure Theory

1977 • 2,725 citations

The Basis of the Electron Theory of Metals, with Special Reference to the Transition Metals

1949 • 1,829 citations

Metal Insulator Transitions

1984 • 1,778 citations

Stability conditions and nuclear rotations in the Hartree-Fock theory

1960 • 818 citations

An accurate three-dimensional potential energy surface for H3

1978 • 771 citations

Magnetic Effects and the Hartree-Fock Equation

1951 • 729 citations

Functional representation of Liu and Siegbahn’s accurate a b i n i t i o potential energy calculations for H+H2

1978 • 615 citations

Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi-Electron Model of Cyclic Polyenes

1967 • 587 citations

Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems

1974 • 477 citations

Electronic structure of Mott insulators

1977 • 435 citations

The Collective Model of Nuclear Motion

1957 • 409 citations

Discussion on The Hartree-Fock Approximation

1963 • 330 citations

Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. II. Simple Open-Shell Case

1970 • 172 citations

Self‐Consistent Field Theory for the Electronic Structure of Polymers

1969 • 168 citations

Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. VI. Singlet-Type Instabilities and Charge-Density-Wave Hartree-Fock Solutions for Cyclic Polyenes

1970 • 168 citations

Unitary-group approach to the many-electron correlation problem: Relation of Gelfand and Weyl tableau formulations

1976 • 140 citations

Doublet stability of ab initio SCF solutions for the allyl radical

1978 • 114 citations

Physical properties of highly anisotropic systems: radical-ion salts and charge transfer complexes

1976 • 110 citations

The Hartree-Fock Theory of Deformed Light Nuclei

1968 • 104 citations

Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. III. Rules for the Singlet Stability of Hartree–Fock Solutions of π-Electronic Systems

1970 • 101 citations

Spin Density Wave and Charge Transfer Wave in Long Conjugated Molecules^*

1968 • 99 citations

Antiferromagnetic Linear Chain

1961 • 96 citations

Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. IV. A Study of Doublet Stability for Odd Linear Polyenic Radicals

1971 • 95 citations

The Unrestricted Hartree-Fock Theory of Chemical Reactions. I

1972 • 94 citations

Ab initio Hartree-Fock instabilities in closed-shell molecular systems

1978 • 85 citations

Stability conditions for the solutions of the Hartree-Fock equations for the simple open-shell case

1969 • 78 citations

Construction of the hamiltonian matrix in large configuration interaction calculations

1973 • 78 citations

A study of Hartree–Fock instabilities in Cr2(O2CH)4 and Mo2(O2CH)4

1979 • 72 citations

Instability of the uniform antiferromagnetic chain. II. Heisenberg interaction in the Hartree-Fock approximation

1973 • 71 citations

Integral transformations. A bottleneck in molecular quantum mechanical calculations

1972 • 71 citations

Theory of the Unrestricted Hartree-Fock Equation and Its Solutions II: Classification and Characterization of UHF Solutions by Their Behavior for Spin Rotation and Time Reversal

1974 • 67 citations

Different Orbitals for Different Spins in an Infinite Chain of Hydrogen Atoms

1969 • 63 citations

On the AB initio crystal orbital method

1976 • 59 citations

Deformed Hartree-Fock solutions for atoms. III. Convergent iterative process and results for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>

1975 • 59 citations

Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. V.The Nonanalytic Behavior of the Broken-Symmetry Solutions at the Branching Point

1971 • 58 citations

Different orbitals for different spins for solids: Fully variationalab initiostudies on hydrogen and carbon atomic chains, polyene, and poly(sulphur nitride)

1979 • 47 citations

On the Moments of Inertia of Nuclei

1957 • 46 citations

The instabilities of the hartree‐fock solutions for cyclic polyenes with respect to the spin and charge density fluctuations

1970 • 44 citations

The Unrestricted Hartree-Fock Theory of Chemical Reactions. V: The Reaction of Three Hydrogens in Isosceles Triangular Conformations

1975 • 41 citations

Restricted hartree–fock method instability

1978 • 41 citations

Group Theoretical Classification of Solutions of the Unrestricted Hartree-Fock Equation in Molecular Systems with a Spatial Point Symmetry

1978 • 38 citations

Stability conditions for the solutions of the hartree-fock equations. VII. Stability of some closed-shell nonalternant systems

1973 • 37 citations

Ab initio crystal orbital studies on linear chains of H atoms

1976 • 36 citations

The Unrestricted Hartree-Fock Theory of Chemical Reactions. III: Instability Conditions for Paramagnetic and Spin Density Wave States and Application to Internal Rotation of Ethylene

1973 • 35 citations

A Comment on the Paper by Hideo Fukutome: Spin Density Wave and Charge Transfer Wave in Long Conjugated Molecules

1969 • 34 citations

On symmetry dilemmas in ab initio SCF studies of allyl radical and ethylene

1976 • 33 citations

The Unrestricted Hartree-Fock Theory of Chemical Reactions. II

1973 • 33 citations

A remark on doublet stability of allyl radical restricted SCF solutions

1977 • 30 citations

Study of the correlation effects in a three-electron model system using the projected Hartree-Fock method and the natural spin orbital formalism

1973 • 30 citations

Symmetry dilemma in all-electron MO theory of the allyl radical

1973 • 28 citations

Near Hartree-Fock limit study of the linear chain of hydrogen atoms

1979 • 28 citations

The instability conditions of the restricted Hartree—Fock (RHF) solutions in the doublet state

1976 • 28 citations

Convergence of the Rayleigh-Schrödinger perturbation expansions for the energy levels of the Pariser-Parr-Pople model of the benzene molecule

1974 • 27 citations

A Priori Prediction of the Cohesive Energy of One-Dimensional Metallic Hydrogen.

1974 • 26 citations

Study of the H6 Ring in the Molecular Orbital and Alternant Molecular Orbital Approximation

1963 • 25 citations

Efficient computing of two-electron integrals for gaussian d-type orbitals

1976 • 25 citations

Efficient evaluation of molecular integrals over s,p,d,f gaussian basis sets

1979 • 25 citations

Structure and Stability of Metallic Hydrogen

1977 • 24 citations

A PrioriPrediction of the Cohesive Energy of One-Dimensional Metallic Hydrogen

1974 • 24 citations

Fourier representation method for electronic structures of linear polymers

1978 • 24 citations

The Unrestricted Hartree-Fock Theory of Chemical Reactions. IV: Singlet Radical States with "Antiferromagnetic" Spin Orderings in Four-Center Exchange Reaction of Hydrogen Molecules

1975 • 23 citations

Group Theoretical Structure of a Solution of the Unrestricted Hartree-Fock Equation in Molecular Systems with a Spatial Point Symmetry

1979 • 23 citations

Spin-Free Quantum Chemistry. XXI. Hartree-Fock theory

1979 • 20 citations

Broken‐symmetry (spin‐restricted) hartree‐fock crystal orbitals in an infinite one‐dimensional model

1975 • 20 citations

Ab initio calculation of the first order term of the intermolecular energy near the van der Waals minimum

1975 • 20 citations

On Antiferromagnetism in Metals

1954 • 18 citations

The relationship between the unrestricted and projected Hartree–Fock methods in a simple three‐electron model system

1978 • 16 citations

The anatomy of the Hartree-Fock procedure in a simple model

1971 • 15 citations

Ab initio Hartree-Fock instabilities in closed-shell molecular systems

1978 • 14 citations

Non-Closed-Shell Linear Chain: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn><mml:mi>n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>System

1968 • 9 citations

Unrestricted Hartree-Fock Description of the Ground and the Lowest Singlet States of Oxygen Molecule

1978 • 8 citations