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- W4297433963 abstract "Full configuration interaction quantum Monte Carlo (FCIQMC) is a powerful algorithm to compute electronic states of molecules by efficient sampling of the whole determinant space. FCIQMC simulation not only calculates the correlation energy at unprecedented accuracy, but also provides insightful information of the electronic structure of computed states, e.g. the population of determinants and their connections, which have not been fully explored. In this work, we devise a determinant configuration graph for visualizing the simulation results of FCIQMC, revealing the nature of molecule's electronic structure in a new perspective. In addition, we propose two new analytical descriptors to quantify the extent of multi-configuration of the electronic states of molecules. The graph and descriptors provide us new understanding of the electronic structure of molecules, and will be useful methods for analyzing stochastic quantum chemistry calculations such as FCIQMC." @default.
- W4297433963 created "2022-09-28" @default.
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- W4297433963 date "2022-09-26" @default.
- W4297433963 modified "2023-09-26" @default.
- W4297433963 title "Graphic characterization of determinant space from full configuration interaction quantum Monte Carlo" @default.
- W4297433963 doi "https://doi.org/10.48550/arxiv.2209.12570" @default.
- W4297433963 hasPublicationYear "2022" @default.
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