Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals

• URL: http://arxiv.org/abs/2506.19930v1
• Date: Tue, 24 Jun 2025 18:11:25 GMT
• Title: Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
• Authors: Benjamin G. Janesko,
• Abstract summary: I introduce a correlated wavefunction approach capable of simulating large entangled systems.<n>This approach can access large active spaces and visualize entanglement and strong correlation.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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