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cp2k: atomistic simulations of condensed matter systems
Open accessAbstract
cp 2 k has become a versatile open‐source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp 2 k has enabled in the field of atomistic simulation. WIREs Comput Mol Sci 2014, 4:15–25. doi: 10.1002/wcms.1159 This article is categorized under: Software > Simulation Methods
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Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
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Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Krieg, F., Ochsenbein, S. T., Yakunin, S., ten Brinck, S., Aellen, P., Süess, A., Clerc, B., Guggisberg, D., Nazarenko, O., Shynkarenko, Y., et al. (2018) · ACS Energy Letters · doi:10.1021/acsenergylett.8b00035 · Cited by 893
Recent developments in libxc — A comprehensive library of functionals for density functional theory
Lehtola, S., Steigemann, C., Oliveira, M. J. T., & Marques, M. A. L. (2018) · SoftwareX · doi:10.1016/j.softx.2017.11.002 · Cited by 872
Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., Vogiatzis, K. D., Milisavljevic, M., Ling, S., Camp, J. S., et al. (2019) · Journal of Chemical & Engineering Data · doi:10.1021/acs.jced.9b00835 · Cited by 863
Metadata
- Authors
- Hutter, J., Iannuzzi, M., Schiffmann, F., & VandeVondele, J.
- Venue
- WIREs Computational Molecular Science
- Publisher
- Wiley
- Published
- 2013-06-13
- Volume
- 4
- Issue
- 1
- Pages
- 15-25
- ISSN
- 1759-0876 (ISSN-L)
- 1759-0884
- OpenAlex
- W1810694562
- Cited by
- 3,008
- References
- 2
- FWCI
- 42.84
- Type
- journal article
- Language
- en
- Open access
- green
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