https://www.cp2k.org/ 2026-04-20T11:27:22+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:2017_uzh_cp2k-tutorial:gapw?rev=1598004913&do=diff Gaussian and Augmented Plane Wave Method In this tutorial we perform all-electron calculations with GAPW to compute the near-edge X-ray absorption spectra of ice-1h and of liquid water. When performing all-electron calculations GAPW accounts for electron density redistribution of the core electrons, and therefore can be used for the computation of X-ray absorption spectra resulting from the absorption of X-rays exciting the core-shell electrons.$$ I_{if} \propto |\big{<} \psi_{f} | \mathbf{\nab… text/html 2022-10-31T14:33:57+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gw?rev=1667226837&do=diff this howto GW method for computing electronic levels The purpose of this section is to explain how to compute the energy of a molecular orbital from GW for molecules and condensed phase systems with CP2K. In DFT, the energy of a molecular orbital corresponds to an eigenvalue of the Kohn-Sham matrix. In GW, the procedure for getting the level energies is to first perform a $N^4$$N$$N^3$$N_\text{card}$$N_\text{basis}$$N^3_\text{atoms}$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:hybrid?rev=1598004913&do=diff Hartree-Fock exchange The purpose of this section is to explain how to perform hybrid functional calculations (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 ($10^{-6} and 10^{-9}$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:index?rev=1598004913&do=diff CP2K User Tutorial 2017 The following exercises are part of the the course CP2K User Tutorial 2017 on “Advanced ab-initio MD methods” held during July 12-14, 2017 at University of Zurich (Campus Irchel) Login and running commands Hand-on Exercises * Hybrid functionals and ADMM method * GAPW method and X-ray absorption spectra * MP2 and RPA methods * GW method for electronic levels text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:login?rev=1598004913&do=diff First Login In this exercise you will learn how to login and run commands on our infrastructure. Part I: Login As mentioned in the lecture, you absolutely need * a X11-Server: * on Linux: it is enough to be logged-in in a graphical environment (Unity, Gnome, KDE, text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:wfc?rev=1598004913&do=diff In order to go beyond GGA and hybrid DFT, one option is to use wave function correlation methods. Recently, second-order Møller-Plesset perturbation theory (MP2) and random phase approximation (RPA) have been added to CP2K . The implementations are aimed at condensed phase calculations, and in the case of