Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
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arXiv
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866909979461550080 |
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| author | Janesko, Benjamin G. |
| author_facet | Janesko, Benjamin G. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_19930 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals Janesko, Benjamin G. Chemical Physics Quantum Physics 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. |
| title | Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2506.19930 |