Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
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arXiv
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866915812867047424 |
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| author | Zhang, Jinghong Chen, Meng-Fu Rettig, Adam Jiang, Tong Robinson, Paul J. Dinh, Hieu Q. Ni, Anton Z. Lee, Joonho |
| author_facet | Zhang, Jinghong Chen, Meng-Fu Rettig, Adam Jiang, Tong Robinson, Paul J. Dinh, Hieu Q. Ni, Anton Z. Lee, Joonho |
| contents | Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorable computational scaling and memory requirements that obstruct direct access to the thermodynamic and complete-basis-set limits. By combining tensor hypercontraction with $\mathbf{k}$-point symmetry, we reduce the computational and memory scaling of ab initio AFQMC for solids to $\mathcal O(N^3)$ and $\mathcal O(N^2)$, respectively, with an arbitrary basis, comparable to diffusion Monte Carlo. This enables direct and simultaneous thermodynamic-limit and complete-basis-set AFQMC calculations across insulating, metallic, and strongly correlated solids, without embedding, local approximations, empirical finite-size corrections, or composite schemes. Our results establish AFQMC as a general-purpose, systematically improvable alternative to diffusion Monte Carlo and coupled-cluster methods for predictive ab initio simulations of solids, enabling accurate energies and magnetic observables within a unified framework. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2602_16679 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit Zhang, Jinghong Chen, Meng-Fu Rettig, Adam Jiang, Tong Robinson, Paul J. Dinh, Hieu Q. Ni, Anton Z. Lee, Joonho Strongly Correlated Electrons Materials Science Chemical Physics Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorable computational scaling and memory requirements that obstruct direct access to the thermodynamic and complete-basis-set limits. By combining tensor hypercontraction with $\mathbf{k}$-point symmetry, we reduce the computational and memory scaling of ab initio AFQMC for solids to $\mathcal O(N^3)$ and $\mathcal O(N^2)$, respectively, with an arbitrary basis, comparable to diffusion Monte Carlo. This enables direct and simultaneous thermodynamic-limit and complete-basis-set AFQMC calculations across insulating, metallic, and strongly correlated solids, without embedding, local approximations, empirical finite-size corrections, or composite schemes. Our results establish AFQMC as a general-purpose, systematically improvable alternative to diffusion Monte Carlo and coupled-cluster methods for predictive ab initio simulations of solids, enabling accurate energies and magnetic observables within a unified framework. |
| title | Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit |
| topic | Strongly Correlated Electrons Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2602.16679 |