Configuration interaction in orbital theories

1955/06/21 by R. K. Nesbet · 8 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Crystal Structures and Properties #Solid-state spectroscopy and crystallography

paper · doi:10.1098/rspa.1955.0134

openalex publication_date 1955/06/21 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/10

Abstract

Abstract A systematic method is developed for estimating or calculating corrections for configuration interaction in atomic, molecular and nuclear wave-function calculations. Solutions of the Hartree-Fock equations for a single Slater determinant or approximate Hartree-Fock solutions obtained by Roothaan’s iterative procedure have special properties which are used to simplify the matrix of the many-particle Hamiltonian. A restricted self-consistent field method is proposed for treating states of low symmetry. This method avoids the off-diagonal Lagrange multipliers encountered in previous methods and is adapted to configuration interaction calculations.

Cited by

• PASPT2: a novel size-extensive and size-consistent partial-active-space multi-state multi-reference second-order perturbation theory for strongly correlated electrons
• First ionization potentials of Cr, Mo, and W calculated with SHCI
• Open-shell frozen natural orbital approach for quantum eigensolvers
• A finite-element Delta-Sternheimer approach for accurate all-electron RPA correlation energies of arbitrary molecules
• Sparse Quantum State Preparation for Strongly Correlated Systems
• Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
• PyCI: A Python-scriptable library for arbitrary determinant CI
• Towards Compact Wavefunctions from Quantum-Selected Configuration Interaction

Related

• Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
• Application of unitary group methods to configuration interaction calculations
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• Configuration weight function method to solve the many-body Schrödinger equation
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