article published yes Giacomo Bighin author 4CA96FD4-F248-11E8-B48F-1D18A9856A870000-0001-8823-9777 Quoc P Ho author 3DD82E3C-F248-11E8-B48F-1D18A9856A870000-0001-6889-1418 Mikhail Lemeshko author 37CB05FA-F248-11E8-B48F-1D18A9856A870000-0002-6990-7802 T. V. Tscherbul author MiLe department TaHa department A path-integral approach to composite impurities project Algebro-Geometric Applications of Factorization Homology project Quantum rotations in the presence of a many-body environment project Angulon: physics and applications of a new quasiparticle project We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the Møller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n=5, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams. American Physical Society2023 eng 2469-9950 2469-9969 2203.12666 00153206780000110.1103/PhysRevB.108.045115 1084 G. Bighin, Q. P. Ho, M. Lemeshko, and T. V. Tscherbul, “Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling,” <i>Physical Review B</i>, vol. 108, no. 4. American Physical Society, 2023. Bighin, Giacomo, et al. “Diagrammatic Monte Carlo for Electronic Correlation in Molecules: High-Order Many-Body Perturbation Theory with Low Scaling.” <i>Physical Review B</i>, vol. 108, no. 4, 045115, American Physical Society, 2023, doi:<a href="https://doi.org/10.1103/PhysRevB.108.045115">10.1103/PhysRevB.108.045115</a>. Bighin G, Ho QP, Lemeshko M, Tscherbul TV. 2023. Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling. Physical Review B. 108(4), 045115. G. Bighin, Q.P. Ho, M. Lemeshko, T.V. Tscherbul, Physical Review B 108 (2023). Bighin, G., Ho, Q. P., Lemeshko, M., &#38; Tscherbul, T. V. (2023). Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling. <i>Physical Review B</i>. American Physical Society. <a href="https://doi.org/10.1103/PhysRevB.108.045115">https://doi.org/10.1103/PhysRevB.108.045115</a> Bighin, Giacomo, Quoc P Ho, Mikhail Lemeshko, and T. V. Tscherbul. “Diagrammatic Monte Carlo for Electronic Correlation in Molecules: High-Order Many-Body Perturbation Theory with Low Scaling.” <i>Physical Review B</i>. American Physical Society, 2023. <a href="https://doi.org/10.1103/PhysRevB.108.045115">https://doi.org/10.1103/PhysRevB.108.045115</a>. Bighin G, Ho QP, Lemeshko M, Tscherbul TV. Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling. <i>Physical Review B</i>. 2023;108(4). doi:<a href="https://doi.org/10.1103/PhysRevB.108.045115">10.1103/PhysRevB.108.045115</a> 139662023-08-06T22:01:10Z2025-09-09T12:45:32Z