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19992023
most citedGaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons

3.2k citations · 6.3k across the 36 of their papers we have counts for

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physics.comp-ph2015★ 36 cited

Linear-scaling time-dependent density-functional theory (TDDFT) beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals

Tim J. Zuehlsdorff, Nicholas D. M. Hine, Mike C. Payne +1

We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying…