1981International Journal of Quantum ChemistryRequires access

Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes

Per‐Olov Löwdin, Jean‐Louis Calais, Jacques M. Calazans

Open publisher page 34 citations

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.

About this research paper

What this paper is about

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.

Why it matters

OpenAlex reports 34 citations for this work. Citation counts describe recorded attention and do not establish research quality.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available 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.

Key concepts: Hartree–Fock method, Instability, Singlet state, Simple (philosophy), Physics, Quantum mechanics, Quantum electrodynamics, Matrix (chemical analysis)

Related papers

Back to paper searchBrowse research topicsOriginal source
Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes — Research Paper | ScholarLens