Ab initio many-body quantum embedding and local correlation in crystalline materials using interpolative separable density fitting

2026/01/23 by Junjie Yang, Ning Zhang, Shunyue Yuan +5 · 2 citations
Materials Science · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Cluster (spacecraft) #Correlation #Density matrix #Embedding #Linear scale #Machine Learning in Materials Science #Physics of Superconductivity and Magnetism #Quantum #Scaling #Separable space

paper · pdf · doi:10.1063/5.0324215

published in The Journal of Chemical Physics 164(15) (American Institute of Physics)

openalex publication_date 2026/04/15 · openalex created_date 2026/04/16 · openalex updated_date 2026/08/05

Abstract

We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach that reduces the scaling of the calculations to only linear with the number of k-points. Employing this methodology, we compute correlated ground-state coupled cluster energies within density matrix embedding and local natural orbital correlation frameworks for both weakly and strongly correlated solids, using up to 1000 k-points. By extrapolating the local correlation domains and k-point sampling, we further obtain estimates of the full coupled cluster with singles, doubles, and perturbative triples ground-state energies in the thermodynamic limit.

Citations

• Recent developments in the PySCF program package
• Frozen density functional approach for ab initio calculations of solvated molecules

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• Interpolative Separable Density-Fitting for Transcorrelated Hamiltonians
• The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project

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