cp2k: atomistic simulations of condensed matter systems
By Juerg Hutter, Marcella Iannuzzi, F. Schiffmann, Joost VandeVondele. 2014
2,814 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/7b3834b7f6f173ae13b922d19cf49a69026b3ff6
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In Atomic and Molecular Physics, and Optics
- Linfeng Zhang
- Han Wang
- E. Weinan
- Sebastian Wouters
- Jiequn Han
- Garnet Kin-Lic Chan
- Sandeep Sharma
- Kristian Sommer Thygesen
In Materials Chemistry
- Linfeng Zhang
- Han Wang
- Tess E. Smidt
- E. Weinan
- Kristian Sommer Thygesen
- Roberto Car
- K. Zhu
- Jiequn Han
Citations in the corpus
- The atomic simulation environment-a Python library for working with atoms. (2017, methodology): “Such a scheme was recently implemented by the CP2K calculator [25, 63].”
- End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems (2018, methodology): “We generated the rest of the data using the CP2K package [25].”
- PySCF: the Python‐based simulations of chemistry framework (2017, methodology): “In the separable pseudopotential implementation, the associated orbitals and densities are guaranteed to be smooth, allowing a grid-based treatment that uses discrete fast Fourier transforms.(61,66) In both the pseudopotential and all-electron PBC calculations, Coulomb-based integrals are handled vi”
- Surface reaction for efficient and stable inverted perovskite solar cells (2022, positive): “The structural relaxation and static self-consistent energy calculations are performed by CP2K package at the PBE level 38,39 A 6-layer FAPbI 3 perovskite slab model is constructed for the cases where E w (V I ,q) is the total energy of the supercell with the 3-APy cation and a charged V I , E w is…”
- Probing Solvent–Ligand Interactions in Colloidal Nanocrystals by the NMR Line Broadening (2018, methodology): “The MD simulations were performed at room temperature and pressure within the CP2K program suite utilizing the molecular mechanics (MM) module.(50) The atomic positions of the Cd, Se, and O’s of the MEEAA carboxylic group were kept fixed throughout the simulations, with the ligand-Cd bonds taken fro”