Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
arXiv:2506.19930 · doi:10.1063/5.0293833
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.
References in corpus (14)
- Nonlocal van der Waals density functional: The simpler the better
- Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling
- Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
- Double-hybrid density-functional theory made rigorous
- Hybrid-space density matrix renormalization group study of the doped two-dimensional Hubbard model
- A multiconfigurational hybrid density-functional theory
- Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
- Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
- Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
- Rigorous screened interactions for realistic correlated electron systems
- Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities
- Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
- Ab initio quantum many-body description of superconducting trends in the cuprates
- Ab initio extended Hubbard model of short polyenes for efficient quantum computing