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physics.chem-ph2026
Accelerated Quantum-Assisted Selected Configuration Interaction via Fast-Annealing-Based Determinant Selection
Hayun Park, Younghun Kwon, Hunpyo Lee
Full configuration interaction (FCI) provides exact electronic structure within a given atomic basis, but its computational cost grows exponentially with the number of spin orbital…
physics.chem-ph2025
Graph-based block-diagonalization of full configuration interaction Hamiltonian: H chains study
Hayun Park, Hunpyo Lee
We developed a graph-based block-diagonalization (GBBD) method for the full configuration interaction Hamiltonian of molecular systems to efficiently calculate the exact eigenvalue…