https://www.cp2k.org/ 2026-05-04T19:39:23+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:2019_conexs_newcastle:ex0?rev=1598004913&do=diff Connecting to the HPC cluster This is a short tutorial on how to connect to the HPC installations of Newcastle University from the Windows machines available Using PuTTY PuTTY is a so-called SSH client for Windows that allows you to establish a secure connection to remote UNIX machines, such as the HPC cluster here at Newcastle University. Look for it in the search bar and open the App. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2019_conexs_newcastle:ex1?rev=1598004913&do=diff The H$_2$O molecule: DFT basics In this exercise, we are going to learn the basics of using CP2K by calculating the total energy, optimizing the geometry, and printing the projected density of states (PDOS) of a single H$_2$O molecule. We will also investigate how different parameters such as the text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2019_conexs_newcastle:ex2?rev=1598004913&do=diff Linear-response TDDFT for XAS in CP2K: the XAS_TDP method In this exercise, you will get familiar with the XAS_TDP method in CP2K. We will simulate the Aluminium K-edge XANES of trimethylaluminium with chemical formula Al$_2$(CH$_3$)$_6$: The molecule is made of 26 atoms and we will use medium quality double-zeta basis sets. This way, most of the exercises can be done with little to no parallelization of the calculations. All the concepts discussed below are still valid for larger system th… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2019_conexs_newcastle:ex3?rev=1598004913&do=diff MgS and MgO: Periodic systems and XAS In this exercise we are going to compute near-edge X-ray absorption spectra of bulk MgS and MgO, performing all-electron calculations with GAPW method, using the Transition Potential and $\Delta$SCF approaches. Our goal is to identify differences in the electronic structure, and as a consequence in the K-edge absorption spectrum, of the magnesium due to the different anions it is bounded to. We are also going to analyze the influence of basis set quality in… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2019_conexs_newcastle:ex4?rev=1598004913&do=diff Liquid water: PDOS and Born-Oppenheimer MD In this exercise, we will look at a more complicated example than in Exercise 1, namely liquid water. We start by computing the PDOS and compare it the single H$_2$O molecules. This time we will have many more orbitals so in order to visualize our results, we will apply a Gaussian broadening to the results. After, we will do a short Born-Oppenheimer $_2$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2019_conexs_newcastle:index?rev=1598004913&do=diff CONEXS Summer School Exercises and slides for the CONEXS summer school at Newcastle University, 10-12 September 2019 Slides [ Linear-response TDDFT for XAS] [ XPS, XES, and AIMD] [ DFT and XAS] Exercises * Connecting to the cluster * Single H$_2$O molecule: DFT basics * Trimethylaluminium Al$_2$(CH$_3$)$_6$: LR-TDDFT for XAS * MgS and MgO: Periodic systems and XAS * Liquid water: Spectra broadening and MD