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- W4323056602 abstract "This chapter briefly reviews one workaround the computational bottleneck of ab initio computational methods. This solution is in fragmenting the system in single and double kernel fragments, possibly capped with hydrogen atoms when necessary if covalent bonds are severed in the fragmentation, followed by the reconstruction of the full system from these fragments. The method reviewed is termed the “Kernel Energy Method” (KEM) with an emphasis on its theoretical foundations in physics. The temporal scaling of CPU utilization compared to direct calculation is explored and shown to increase dramatically with molecular size and with the scaling coefficient of the electronic structure method (the model chemistry) itself." @default.
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- W4323056602 date "2023-01-01" @default.
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- W4323056602 title "In silico approaches and challenges for quantum chemical calculations on macromolecules" @default.
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- W4323056602 doi "https://doi.org/10.1016/b978-0-323-90995-2.00013-8" @default.
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