3 papers
physics.chem-ph2026
Configuration interaction extension of AGP for incorporating inter-geminal correlations
Airi Kawasaki, Fei Gao, Gustavo E. Scuseria
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal co…
physics.chem-ph2024
Selected non-orthogonal configuration interaction with compressed single and double excitations
Chong Sun, Fei Gao, Gustavo E. Scuseria
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for…
physics.chem-ph2024
Correlated pair ansatz with a binary tree structure
Rishab Dutta, Fei Gao, Armin Khamoshi +2
We develop an efficient algorithm to implement the recently introduced binary tree state (BTS) ansatz on a classical computer. BTS allows a simple approximation to permanents arisi…