Low-rank decomposition on the antisymmetric product of geminals for strongly correlated electrons
Airi Kawasaki, Naoki Nakatani · Molecular Physics · 2025
We investigated some variational methods to compute a wavefunction based on antisymmetric product of geminals (APG). The Waring decomposition on the APG wavefunction leads a finite sum of antisymmetrized geminal power (AGP) wavefunctions, each for which the variational principle can be applied. We call this as AGP-CI method which provides a variational solution of the APG wavefunction efficiently. However, number of AGP wavefunctions in the exact AGP-CI formalism become exponentially large in case of many-electron systems. Therefore, we also investigate the low-rank APG wavefunction, in which the coefficient matrices of geminals are factorized by the Schur decomposition. Interestingly, only a few non-zero eigenvalues (up to half number of electrons) were found from the Schur decomposition on the APG wavefunction. We developed some methods to approximate the APG wavefunction by lowering the ranks of coefficient matrices of geminals, and demonstrate their performance. Our new geminal method based on the low-rank decomposition can drastically reduce the number of variational parameters, although no efficient formalism has been elaborated so far, due to the difficulty of optimization caused by the inability to compute analytical derivatives.