Work

Classical quantum chemical solution of the FeMo-cofactor model to chemical accuracy and its implications

Year: 2026

Type: article

Abstract: We use classical quantum chemistry methods to estimate the ground-state energy to chemical accuracy in a model of the FeMo cofactor of nitrogenase, which is widely studied as a target of quantum computing. Our result relies on the insight that the ground-state problem can be characterized as one of ranking many competing, but largely single-configuration, states. This allows a combination of systematic high-order coupled cluster and density matrix renormalization group calculations together with an extrapolation protocol to obtain an accurate energy. Within the model, we identify several spin isomer candidates for the ground state that are degenerate to chemical accuracy. Beyond this model, we characterize the impact of additional electronic excitations and the cluster and protein geometric fluctuations on the low-lying electronic landscape. We find that many features of the landscape are retained in more detailed representations of nitrogenase, which points to the complexity of spectroscopic interpretations of the electronic structure of the FeMo cofactor.

Source: Science Advances

DOI: 10.1126/sciadv.aeg7106

Authors: Huanchen Zhai, Chenghan Li, Xing Zhang, Zhendong Li, Seunghoon Lee, Garnet Kin-Lic Chan

Institutions: California Institute of Technology, Flatiron Institute, Beijing Normal University, Seoul National University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $4,500