about [CP2K Open Source Molecular Dynamics ]
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 ]
2024年2月19日 · CP2K: Recent performance improvements and new TD-DFT functionality, Iain Bethune and Matthew Watkins, ARCHER courses 2016
howto [CP2K Open Source Molecular Dynamics ]
2024年5月29日 · How to calculate vibrational spectra from AIMD with CP2K and TRAVIS (Updated 2018).
CP2K Overview “CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a …
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.
Constrained DFT — CP2K documentation
This tutorial demonstrates how to perform constrained DFT (CDFT) simulations with CP2K. No previous experience with CDFT simulations is required to complete this tutorial. However, a good understanding of running DFT simulations with CP2K/QS is recommended before proceeding.
version_history [CP2K Open Source Molecular Dynamics ]
2024年8月6日 · Here you can see which new features / functionality are available in the released versions of CP2K