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| http://dx.doi.org/10.1371/journal.pcbi.1002543 | DOI Listing |
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Otto von Guericke University Magdeburg, Institute for Intelligent Cooperating Systems, Universitatsplatz 2, 39106, Sachsen-Anhalt, Germany.
Although extensively studied, the maintenance of biodiversity remains a highly debated and investigated topic of contemporary research in ecology. Several studies have quantified the contributions of various coexistence mechanisms to biodiversity. However, often stochastic individual-level interactions are abstracted away, or mechanisms are studied in isolation.
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Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
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