Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866912998804684800 |
|---|---|
| author | Luo, Maxine Chen, Victor Wang, Yu Mendl, Christian B. |
| author_facet | Luo, Maxine Chen, Victor Wang, Yu Mendl, Christian B. |
| contents | Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computational cost and accuracy. In this paper, we present a novel AFQMC method that uses the isometric tensor hypercontraction (ITHC) technique to diagonalize the two-body Coulomb interaction of molecular electronic Hamiltonians by introducing additional fictitious fermionic modes. Our method shows reduced theoretical complexity and better practical performance for both propagation and local energy evaluation compared to the standard AFQMC method. We demonstrate the efficacy of this approach by computing the ground-state energies of a linear $\ce{H10}$-chain and the benzene molecule. Our results show that the extended-basis AFQMC recovers many-body correlations with a precision comparable to that of high-level wavefunction methods such as Coupled Clusters (CC) or Density Matrix Renormalization Group (DMRG), while offering significantly improved scaling. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_02054 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction Luo, Maxine Chen, Victor Wang, Yu Mendl, Christian B. Chemical Physics Strongly Correlated Electrons Quantum Physics Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computational cost and accuracy. In this paper, we present a novel AFQMC method that uses the isometric tensor hypercontraction (ITHC) technique to diagonalize the two-body Coulomb interaction of molecular electronic Hamiltonians by introducing additional fictitious fermionic modes. Our method shows reduced theoretical complexity and better practical performance for both propagation and local energy evaluation compared to the standard AFQMC method. We demonstrate the efficacy of this approach by computing the ground-state energies of a linear $\ce{H10}$-chain and the benzene molecule. Our results show that the extended-basis AFQMC recovers many-body correlations with a precision comparable to that of high-level wavefunction methods such as Coupled Clusters (CC) or Density Matrix Renormalization Group (DMRG), while offering significantly improved scaling. |
| title | Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction |
| topic | Chemical Physics Strongly Correlated Electrons Quantum Physics |
| url | https://arxiv.org/abs/2604.02054 |