Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes
Per‐Olov Löwdin, Jean‐Louis Calais, Jacques M. Calazans
Abstract
Per‐Olov Löwdin, Jean‐Louis Calais, Jacques M. Calazans
Abstract
Abstract The conditions for instability of solutions of Hartree–Fock and projected Hartree–Fock equations are derived in a form involving finite real symmetric matrices. These conditions are also expressed in terms of the Fock–Dirac density matrix, both at the spin–orbital and at the orbital level. The particular variations which give rise to the so‐called singlet and triplet instabilities are described.
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Abstract The conditions for instability of solutions of Hartree–Fock and projected Hartree–Fock equations are derived in a form involving finite real symmetric matrices. These conditions are also expressed in terms of the Fock–Dirac density matrix, both at the spin–orbital and at the orbital level. The particular variations which give rise to the so‐called singlet and triplet instabilities are described.
Key concepts: Hartree–Fock method, Instability, Singlet state, Simple (philosophy), Physics, Quantum mechanics, Quantum electrodynamics, Matrix (chemical analysis)