2025/08/15 by Airi Kawasaki, Kawasaki, Airi, Rei Oshima +5
Engineering · #Advanced Fiber Optic Sensors #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Optical Polarization and Ellipsometry #Optical Systems and Laser Technology #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2508.11822
openalex publication_date 2025/08/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In our previous study, we proposed the low-rank antisymmetric product of geminals (APG) method, which reconstructs the wavefunction by extracting only the important eigenvalues from the APG wave function. However, its practical application was limited by the high computational cost from an orbital optimization process, making higher-rank calculations difficult. In this work, we reformulate the orbital part of the wavefunction using Givens rotation matrices, enabling an analytical treatment of the variational optimization. By combining the low-rank APG with the direct Givens rotation (DGR) method, we achieved a significant improvement in optimization efficiency. We applied the developed method to small molecular systems and confirmed that it provides high accuracy, while also significantly reducing the computational time compared to conventional methods.