cp2k: atomistic simulations of condensed matter systems
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Summary
The main capabilities of cp2k are summarized, and with recent applications the science cp2K has enabled in the field of atomistic simulation are illustrated.
- Type
- article
- Published
- 2014-01-01
- Cited by
- 2,852
- References
- 93
- Access
- Open access
- OpenAlex
- https://openalex.org/W1810694562
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:28633722
Keywords
Massively parallel, Computer science, Variety (cybernetics), Software, Complex system
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Cited by
- Giant spin-phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence.
- Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics.
- Surface Fe vacancy defects on haematite and their role in light-induced water splitting in artificial photosynthesis.
- CS2 capture in the ionic liquid 1-alkyl-3-methylimidazolium acetate: reaction mechanism and free energetics.
- Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d
- Theoretical Study of Alkylsulfonic Acids: Force-Field Development and Molecular Dynamics Simulations.
- Trace Conserving Purification for Linear Scaling [O(N)] Methods: A First Enhancement to CP2K
- How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
- Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica
- Interaction and dynamics of ionic liquids based on choline and amino acid anions.
- The Impact of Process Placement and Oversubscription on Application Performance: A Case Study for Exascale Computing
- Pyramid-Shaped Wurtzite CdSe Nanocrystals with Inverted Polarity.
- Control of X-ray Induced Electron and Nuclear Dynamics in Ammonia and Glycine Aqueous Solution via Hydrogen Bonding.
- Ab initio investigation of phase change materials : structural, electronic and kinetic properties
- Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water.
- First-principles calculation of Mg/MgO interfacial free energies
- Solvation-Dependent Latency of Photoacid Dissociation and Transient IR Signatures of Protonation Dynamics.
- Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.
- A novel Gaussian-Sinc mixed basis set for electronic structure calculations.
- The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials
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