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physics.comp-ph2009★ 3.2k cited
Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
Albert P. Bartók, Mike C. Payne, Risi Kondor +1
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum…
cond-mat.stat-mech2009★ 3 cited
Efficient sampling of atomic configurational spaces
Livia B. Pártay, Albert P. Bartók, Gábor Csányi
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling [Skilling J. (2004)…