DFT-CES

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Wrapper for Quantum-espresso (link)

Wrapper for Lammps (link)

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Citation information:

• H.-K. Lim, H. Lee, and H. Kim, J. Chem. Theory Comput., 2016, 12, 10, 5088-5099 (a general methodology + parameters for hydrogen bond)

• S Gim, H.-K. Lim, and H. Kim, J. Phys. Chem. Lett., 2018, 9, 7, 1750-1758 (parameters for water-graphene)

• S Gim, K. J. Cho., H.-K. Lim, and H. Kim, Sci. Rep., 2019, 9, 14805 (parameters for water-Ag/Au/Pd/Pt)

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uMBD

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External code for energy evaluation (link)

Force calculation for geometry optimization will soon be released.

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Citation information:

• M. Kim, W. J. Kim, T. Gould, E. K. Lee, S. Lebègue, and H. Kim, J. Am. Chem. Soc., 2020, 142, 5, 2346-2354

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We are continuing to update this page to easily disseminate our new methods, so please stay tuned on. But even before things are being set up, we can send our codes and give any technical supports via email.

Please feel free to contact Hyungjun Kim (linus16_at_kaist_ac_kr).

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