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Computing electron overlap integrals for Gausslet orbitals on cubic lattices

Yin, Xianrui et al.
arXiv (All) · Papers
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chemical-physicscomputational-physicsquantum-physics
Gausslet orbitals on a cubic lattice, introduced in [Steven R. White, J. Chem. Phys. 147, 244102 (2017)], represent a localized, smooth, and systematically refineable basis set featuring a "diagonal" approximability of the electron repulsion integral tensor. The present work develops efficient algor
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