Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
Chemical Physics
2026-04-10 v2 Quantum Physics
Abstract
The multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear combination of Slater determinants. Both the orbitals and the coefficients of this configuration interaction expansion are optimized according to the variational principle within the Lagrangian formalism, using a Newton optimization scheme. This reduces the MCSCF problem to solving a particular differential Newton system, which can be discretized with multiwavelets and solved iteratively.
Cite
@article{arxiv.2506.12906,
title = {Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems},
author = {Evgueni Dinvay and Rasmus Vikhamar-Sandberg},
journal= {arXiv preprint arXiv:2506.12906},
year = {2026}
}