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- W4385681954 abstract "Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of high dimensional integrals from these orbitals. Here we use tensor network techniques to construct representations of orbitals that essentially lift these technical constraints. We show that a large class of orbitals can be put into ``tensorized'' form including the Gaussian orbitals, the exact hydrogenoid atomic orbitals and orbitals for chemical bonds. Our method provides a path for building more accurate and more compact basis sets beyond what has been accessible with previous technology." @default.
- W4385681954 created "2023-08-09" @default.
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- W4385681954 date "2023-08-07" @default.
- W4385681954 modified "2023-10-16" @default.
- W4385681954 title "Tensorized orbitals for computational chemistry" @default.
- W4385681954 doi "https://doi.org/10.48550/arxiv.2308.03508" @default.
- W4385681954 hasPublicationYear "2023" @default.
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