Exploring Novel Quantum Embedding Methods with Nonorthogonal Decomposition of Slater Determinants
Yuhang Ai, Ze-Wei Li, Hong Yi Jiang · Physical Review Letters · 2025
The Schmidt decomposition of quantum many-body states, which is the basis of many powerful quantum many-body techniques, relies on a partition of the whole system in terms of orthogonal local basis functions. We propose in this Letter a nonorthogonal decomposition of Slater determinants, which reduces to the conventional Schmidt decomposition in the orthogonal limit. The new decomposition provides a natural tool for building local correlation spaces when the orbitals are overlapping, which can be used to extend some existing embedding methods based on the Schmidt decomposition like density matrix embedding theory (DMET) to overlapping subsystem partitions to achieve greater flexibility and efficiency. We also propose a new quantum embedding strategy that bridges the ab initio model potential (AIMP) embedding and DMET, which circumvents the necessarity of a mean-field calculation of the whole system like AIMP, and is able to capture quantum entanglement like DMET.