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. …

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. …

Welcome to the CP2K Manual ! Getting Started. Build from Source; Build with Spack; Methods. Density Functional Theory; Post Hartree-Fock

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 …

2024年2月19日 · CP2K: Recent performance improvements and new TD-DFT functionality, Iain Bethune and Matthew Watkins, ARCHER courses 2016

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 …

Fernanda Brandalise Nunes, Nicolò Comini, J. Trey Diulus, Thomas Huthwelker, Marcella Iannuzzi, Jürg Osterwalder, and Zbynek Novotny; Dynamic Equilibrium at the HCOOH …

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 …

2024年8月6日 · Here you can see which new features / functionality are available in the released versions of CP2K