Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction

Abstract: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.

Chemical Physics (physics.chem-ph); Strongly Correlated Electrons (cond-mat.str-el); Quantum Physics (quant-ph)

arXiv:2604.02054 [physics.chem-ph]

(or arXiv:2604.02054v2 [physics.chem-ph] for this version)

https://doi.org/10.48550/arXiv.2604.02054 Focus to learn more arXiv-issued DOI via DataCite

https://doi.org/10.1021/acs.jctc.6c00749 Focus to learn more DOI(s) linking to related resources

arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.

Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.

Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.