about [CP2K Open Source Molecular Dynamics ]
Nov 16, 2020 · CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW .
download [CP2K Open Source Molecular Dynamics ]
The source of CP2K is open and freely available for everybody under the GPL license. Installation instructions can be found on the wiki and in the INSTALL.md file which is part of the download. The sparse matrix library DBCSR is part of CP2K, and …
Welcome to the CP2K Manual ! — CP2K documentation
Welcome to the CP2K Manual ! Getting Started. Build from Source; Build with Spack; Methods. Density Functional Theory; Post Hartree-Fock
features [CP2K Open Source Molecular Dynamics ]
CP2K is a program to perform 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 (AIMD) simulations.
docs [CP2K Open Source Molecular Dynamics ]
Feb 19, 2024 · CP2K - Scalable Atomistic Simulations for the PRACE Community, I. Bethune, A. Carter, K. Stratford, P. Korosoglou, PRACE White Paper, 2012
howto [CP2K Open Source Molecular Dynamics ]
May 29, 2024 · How to calculate vibrational spectra from AIMD with CP2K and TRAVIS (Updated 2018).
version_history [CP2K Open Source Molecular Dynamics ]
Aug 6, 2024 · Here you can see which new features / functionality are available in the released versions of CP2K
science [CP2K Open Source Molecular Dynamics ]
Fernanda Brandalise Nunes, Nicolò Comini, J. Trey Diulus, Thomas Huthwelker, Marcella Iannuzzi, Jürg Osterwalder, and Zbynek Novotny; Dynamic Equilibrium at the HCOOH-Saturated TiO2(110)−Water Interface JPCL 2023.
howto:compile_on_windows [CP2K Open Source Molecular …
The cp2k.popt binary is only MPI parallel and will run just one thread per MPI rank automatically (like cp2k.sopt) which is usually the most efficient usage of CP2K performance-wise if no memory limitation per MPI rank come into play. Therefore, the following commands
exercises [CP2K Open Source Molecular Dynamics ]
CP2K User Tutorial 2017 on "Advanced ab-initio MD methods" (UZH) CHE437 Condensed Matter Electronic Structure Theory (UZH) 2016. CP2K Summer School 2016 (KCL) Molecular and Materials Modelling (ETHZ) CHE437 Condensed Matter Electronic Structure Theory (UZH) 2015. CECAM 4th CP2K Tutorial (CECAM-ETHZ)