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Litman, Yair Theory, Fritz Haber Institute, Max Planck Society;
Tkatchenko, Alexandre Theory, Fritz Haber Institute, Max Planck Society;
1808.03824.pdf (Preprint), 5MB
Kapil, V., Rossi, M., Marsalek, O., Petraglia, R., Litman, Y., Spura, T., et al. (2019). i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications, 236, 214-223. doi:10.1016/j.cpc.2018.09.020.