https://www.cp2k.org/ 2026-05-06T22:27:41+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_pitt:aimd?rev=1598004913&do=diff Ab initio molecular dynamics Once a standard GGA simulation has been set up, doing ab initio MD is easy. Here we prepare a simulation of bulk liquid water, a system that has been studied a lot with CP2K (e.g. 10.1063/1.1828433 or 10.1021/jp901990u). The second illustrates convincingly why dispersion corrections are essential. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_pitt:gga?rev=1598004913&do=diff GGA based surface science GGA DFT calculations can be performed with CP2K relatively easily for many systems. While the CP2K [ reference manual ] lists all of the various options, the initial setup of a system is easy, and few details about the internals needs to be known. The input files provide here form a good template to start.$_2$\[ \rho_\text{induced}= \rho_\text{slab-dye-complex} - \rho_\text{dye} - \rho_\text{slab} \]$_2$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_pitt:hfx?rev=1598004913&do=diff Hartree-Fock exchange The purpose of this section is to explain how to compute hybrid functionals (or Hartree-Fock exchange, HFX) with CP2K in condensed phase systems. It is based on the developments described in 10.1021/ct900494g and 10.1063/1.2931945, and its efficient extension ( text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_pitt:index?rev=1598004913&do=diff University of Pittsburgh tutorial (2015) This is a collection of 'short' exercises used for a 1 day tutorial. It assumes some experience with molecular modeling and scientific computing, but little or no experience with CP2K. * GGA based 'surface science' * Ab initio molecular dynamics * Hartree-Fock exchange and hybrid functionals * text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_pitt:ls?rev=1598004913&do=diff Linear Scaling Self Consistent Field Methods In this exercise we will compare linear scaling SCF 10.1021/ct200897x with normal SCF methods. We will run simulations on a 2D polymer system containing up to 2400 atoms. The 2D polymer system is described in more detail in this recent publication text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_pitt:mp2?rev=1598004913&do=diff MP2 and RPA In order to go beyond GGA and hybrid DFT, one option is to include wavefunction correlation terms. Recently, MP2 and RPA correlation have been added to CP2K 10.1016/j.cpc.2014.10.021, 10.1021/ct4002202, 10.1021/ct300531w. The implementation is aimed at condensed phase calculations (see e.g. 10.1021/jz401931f and