Semistochastic heat-bath configuration interaction with ,[object Object], valence-space Hamiltonians for neutron-rich Ni, Cu, and Zn isotopes
P.Y. Wang (State Key Laboratory of Heavy Ion Science and Technology, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, China, Advanced Energy Science and Technology Guangdong Laboratory, Huizhou, 516007, China)
; K.H. Li (State Key Laboratory of Heavy Ion Science and Technology, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, China, College of Physics, Center for Theoretical Physics, Henan Normal University, Xinxiang, 453007, China)
; Q. Yuan (School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing, 100049, China, State Key Laboratory of Heavy Ion Science and Technology, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, China)
; W.J. Huang (Advanced Energy Science and Technology Guangdong Laboratory, Huizhou, 516007, China)
; J.G. Li (School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing, 100049, China, State Key Laboratory of Heavy Ion Science and Technology, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, China, Southern Center for Nuclear-Science Theory (SCNT), Institute of Modern Physics, Chinese Academy of Sciences, Huizhou, 516000, Guangdong Province, China)
Neutron-rich nuclei around 78Ni provide an important testing ground for the shell closure and cross-shell correlations. We develop a nuclear-structure implementation of the semistochastic heat-bath configuration interaction (SHCI) method and apply it, for the first time, to nuclear structure calculations with ab initio valence-space Hamiltonians. SHCI builds a compact variational space through heat-bath selection and accounts for remaining correlations using semistochastic second-order perturbation theory. Combined with valence-space in-medium similarity renormalization group Hamiltonians derived from chiral two- and three-nucleon interactions, SHCI provides a large-space solver for extended proton- pf and neutron- gds valence spaces beyond conventional exact diagonalization. Benchmark calculations for 78Ni show that SHCI achieves faster convergence of low-lying spectra than comparable particle-hole truncations, demonstrating the efficiency of determinant-based selection. We further study the isotones and the Ni, Cu, and Zn isotopic chains toward the predicted neutron-rich limits. The results indicate a robust but gradually weakened shell closure from Ni to Zn, predict the drip-line nuclei, and suggest a possible weak subshell structure near . This work establishes SHCI as a systematically improvable large-space solver for ab initio nuclear structure.