preprintNatural-Orbital-Based Neural Network Configuration Interaction
We are very happy to announce another arXiv preprint together with our Icelandic colleagues: This work introduces a simple yet powerful extension to Neural-Network Configuration Interaction (NNCI) by incorporating natural orbitals (NOs)—the eigenfunctions of the one-particle density matrix—as an optimized single-particle basis. The study demonstrates that even approximate NOs, derived from intermediate many-body solutions, dramatically […]We are very happy to announce another arXiv preprint together with our Icelandic colleagues: This work introduces a simple yet powerful extension to Neural-Network Configuration Interaction (NNCI) by incorporating natural orbitals (NOs)—the eigenfunctions of the one-particle density matrix—as an optimized single-particle basis. The study demonstrates that even approximate NOs, derived from intermediate many-body solutions, dramatically […]
