CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
CP2K: программный пакет для расчетов электронной структуры и молекулярной динамики — Quickstep: эффективные и точные расчеты электронной структуры
2020-05-19
SCID: 54.1/xcqb2h4y
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CP2KGaussian and plane wave approachab initio molecular dynamicsdensity functional theoryelectronic structure calculations
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Abstract (AI)
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.
Key Findings
1
CP2K is an open-source software package for electronic-structure and molecular-dynamics simulations of solid-state, liquid, molecular, and biological systems.
2
CP2K supports density functional theory and multiple post-Hartree–Fock methods using Gaussian-and-plane-wave techniques.
3
Novel algorithms designed for modern high-performance computing systems enable efficient electronic-structure calculations in CP2K.
4
The Gaussian-and-plane-wave framework includes an augmented all-electron extension for accurate electronic-structure simulations.
5
The package targets massively parallel and linear-scaling electronic-structure methods, including state-of-the-art ab initio molecular dynamics simulations.
Research Object
CP2K electronic structure and molecular dynamics software package (Quickstep module/Gaussian and plane wave approach)
Research Subject
The capabilities, efficiency, accuracy, and scalability of density functional theory and post-Hartree–Fock electronic-structure simulations using the Gaussian-and-plane-wave approach and its augmented all-electron extension
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2020-05-19
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