Efficient Evaluation of Two-Center Gaussian Integrals in Periodic Systems.
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DOI: 10.1021/acs.jctc.0c01195
Abstract: By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large exponent. We… read more here.
Keywords: summation; space; two center; reciprocal space ... See more keywords