CP2K

CP2K is a free, open-source quantum chemistry software package designed to perform molecular dynamics and Monte Carlo simulations of clusters and periodic systems. CP2K can be run in both MPI and OpenMP modes, and built-in farming procedures allow for capacity jobs at DOE Leadership Computing Facilities.

Software Application

Publications

J. Hutter, M. Iannuzzi, F. Schiffmann, and J. Vandevondele, J. (2014). Cp2k: Atomistic simulations of condensed matter systems. WIREs Comput. Mol. Sci. 4, 15-25 (2014). DOI: 10.1002/wcms.1159

E.O. Fetisov, M.S. Shah, J.R. Long, M. Tsapatsis, and J.I. Siepmann, “First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74,” Chem. Comm. 54, 10816-10819 (2018). DOI: 10.1039/C8CC06178E

Software Contributions Supported by CCS award

The NMGC team contributes to CP2K through the development first principles Monte Carlo (FPMC) modules for simulations of phase, adsorption, and chemical equilibria (for additional information on FPMC modules and download of specific versions, see http://siepmann.chem.umn.edu/software) and through algorithms for the incorporation of nuclear quantum effects.

Summary

CP2K is a free, open-source quantum chemistry software package designed to perform molecular dynamics and Monte Carlo simulations of clusters and periodic systems.

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