Don’t be a square: Approximate treatment of electron correlation via a single, rectangular, determinant
Abstract
The N -electron wavefunction can be approximated by a rectangular determinant. The resulting wavefunction ansatz is exact for two electrons and provides a parsimonious but approximate parameterization of nonorthogonal configuration interaction wavefunctions for N > 2 . • A rectangular determinant approximates the N -electron wavefunction. • The wavefunction ansatz is exact for two-electron systems. • The method can be interpreted as a new type of “projected Hartree–Fock” or nonorthogonal CI.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Electron Spin Resonance Studies
Quantum Mechanics and Applications
Publication details
- Journal / source
- Computational and Theoretical Chemistry
- Volume
- 1262
- Pages
- 115840–115840
- Publication date
- 8 May 2026
- Language
- EN