Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling Bighin, Giacomo ; https://orcid.org/0000-0001-8823-9777 Ho, Quoc P ; https://orcid.org/0000-0001-6889-1418 Lemeshko, Mikhail ; https://orcid.org/0000-0002-6990-7802 Tscherbul, T. V. 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 Society 2023 info:eu-repo/semantics/article doc-type:Article Article http://purl.org/coar/resource_type/c_2df8fbb1 https://research-explorer.ista.ac.at/record/13966 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> eng info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.108.045115 info:eu-repo/semantics/altIdentifier/issn/2469-9950 info:eu-repo/semantics/altIdentifier/e-issn/2469-9969 info:eu-repo/semantics/altIdentifier/wos/001532067800001 info:eu-repo/semantics/altIdentifier/arxiv/2203.12666 info:eu-repo/semantics/openAccess