• Accepted Paper

Describing electron excitations in low-dimensional materials beyond the Γ-point approximation: A density matrix renormalized group approach

Yuli Lei, Yongjie Jiang, Haibo Ma, and Jing Ma

Phys. Rev. B - Accepted 9 October, 2026

DOI: https://doi.org/10.1103/4mhd-43bk

Abstract

A comprehensive description to noble phenomena of low-dimensional periodic systems, such as the photoexcitation and Dirac point, requires the multiconfigurational electronic structure method beyond the Γ point approximation. Here, we introduce a novel ab initio framework PBC–DMRGCI by achieving the support of complex-valued wavefunctions, which integrates the complete active space configuration interaction (CASCI) approach with periodic boundary conditions and the density matrix renormalization group (DMRG) solver. Combined with the supercell method, the PBC-DMRGCI framework enables the accurate treatment of strong electron correlation within the active spaces at any single k-point in the first Brillouin zone. Taking the one-dimensional H2 chain, one-dimensional trans-polyacetylene and the two-dimensional MoS₂ supercell as prototypical systems, the PBC-DMRGCI method demonstrates its power in revealing complex many-body effects on both the ground state and excited states. Moreover, by operating at any single k-point in the first Brillouin zone, the PBC-DMRGCI framework facilitates the exploration of electron correlation beyond the Γ point approximation, thereby opening new avenues for the study of momentum-resolved excitations in strongly correlated solids.

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