CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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Abstract
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.
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The record
- Venue
- The Journal of Chemical Physics
- Topic
- Advanced Chemical Physics Studies
- Field
- Physics and Astronomy
- Canadian institutions
- McGill University
- Funders
- H2020 European Research CouncilEngineering and Physical Sciences Research CouncilU.S. Department of EnergyEuropean CommissionNational Supercomputing Centre SingaporeBasic Energy SciencesNatural Sciences and Engineering Research Council of CanadaChemical Sciences, Geosciences, and Biosciences DivisionNational Science FoundationCompute CanadaDeutsche ForschungsgemeinschaftSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen ForschungCentro Svizzero di Calcolo ScientificoUniversität Paderborn
- Keywords
- Electronic structureMolecular dynamicsComputer scienceMassively parallelLinear scaleGaussianStatistical physicsSoftwareComputational scienceDensity functional theoryComputational chemistryPhysicsChemistryParallel computing
- Has abstract in OpenAlex
- yes