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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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Showing 2011 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2011★ 86 cited

Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals

N. D. M. Hine, M. Robinson, P. D. Haynes +3

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conve…