CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Paderborn University · University of Zurich · +16 more institutions
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…
Citation impact
- FWCI
- 197.59
- Percentile
- 100%
- References
- 462
Authors
39Topics & keywords
- Electronic structure
- Molecular dynamics
- Computer science
- Massively parallel
- Linear scale
- Gaussian
- Statistical physics
- Software
Funding
- NSNational Science Foundation
- UDU.S. Department of EnergyAward: 277910
- CCCompute Canada
- ECEuropean CommissionAwards: 824143, 277910, 716142
- DFDeutsche ForschungsgemeinschaftAward: PL 595/2-1
- SNSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen ForschungAwards: PZ00P2 174227, PZ00P2_174227, 824143
- UPUniversität Paderborn
- CSCentro Svizzero di Calcolo Scientifico
- NSNational Supercomputing Centre Singapore
- NSNatural Sciences and Engineering Research Council of CanadaAward: RGPIN-2016-0505
- EAEngineering and Physical Sciences Research CouncilAwards: EP/P022235/1, EP/P022235/1, EP/P022235
- BEBasic Energy Sciences
- CSChemical Sciences, Geosciences, and Biosciences Division
- HEH2020 European Research CouncilAward: 716142