Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its application to a 300-electron active space. Projected-interacting full configuration interaction plus density functional theory PiFCI+DFT combines near-exact correlated wavefunctions of multiple partially-interacting model systems, each corrected by a formally exact density functional. This approach can access large active spaces and visualize entanglement and strong correlation while maintaining competitive accuracy for molecular properties.
@article{arxiv.2506.19930,
title = {Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals},
author = {Benjamin G. Janesko},
journal= {arXiv preprint arXiv:2506.19930},
year = {2026}
}