https://www.cp2k.org/ 2026-05-07T05:55:48+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:2018_ethz_mmm:adsorption_2018?rev=1598004913&do=diff Adsorption of acetylene on an intermetallic surface tar file In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. This process is important during the production of polyethylene, and the system is described in this paper: \[ E_\text{binding}=\sum E_\text{products} - \sum E_\text{reactants} \] text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:bands_i_2018?rev=1598004913&do=diff Crystallographic point groups, free electron model Starting from 2006 Hafnium silicates replaced SiON as gate oxide in MOSFETS. The high dielectric constant of HfO2 and the ability of HfO2 to form silicates played a key role in the industrial transition. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:bands_ii_2018?rev=1598004913&do=diff Calculation of the bandstructure of Si and of a graphene nanoribbon by means of DFT with different settings Download the tar file exercise_9.tar here and move it to the directory where you would like to have the exercise_9 Execute the command tar -cvf exercise_9.tar text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:bf3?rev=1598004913&do=diff Molecular orbitals of Boron trifluoride Boron trifluoride is a Lewis acid, an electron-pair acceptor. Molecular orbital theory of BF3 must provide an orbital capable of acting as such an acceptor to be consistent with this chemical property. In this exercise you will visualize molecular orbitals at the Hartree-Fock level for the molecule boron triflouride which has a triangular shape. The orbitals should come out similar to this: text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:c2h2_bond_energy_2018?rev=1598004913&do=diff C2H2 and C2H4 bond energy Download the 1.2 exercise into your EXERCISES folder and unzip it. max@qmobile:~$ cd ; cd EXERCISES max@qmobile:~$ wget http://www.cp2k.org/_media/exercises:2018_ethz_mmm:exercise_1.2.zip max@qmobile:~$ unzip exercises:2018_ethz_mmm:exercise_1.2.zip max@qmobile:~$ cd exercise_1.2 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:ethanol_2018?rev=1598004913&do=diff Dehydration of ethanol We will investigate today a very important chemical reaction, the production of ethene (ethylene) from ethanol. Ethanol is heated with an excess of concentrated sulphuric acid at a temperature of 170°C. The gases produced are passed through sodium hydroxide solution to remove the carbon dioxide and sulphur dioxide produced from side reactions. Another way to favor this reaction is in presence of a catalyst surface, which makes the reaction exothermic even at room temperat… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md?rev=1598004913&do=diff Molecular dynamics of water In this exercise we will focus on the calculation of the self-diffusion coefficient for water this link Download the 2.1 exercise into your EXERCISES folder and unzip it. This exercise is mostly taken by a previous lab session by Marcella Iannuzzi, UZH, who should be credited and acknowledged here.$\text{H}_2\text{O}$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:index?rev=1598004913&do=diff Exercises The following exercises are part of the the course Molecular and Materials Modelling held at ETH Zürich during the spring semester 2018. Lecture 1 * 3D 38 Atom Lennard-Jones cluster - optimization * Bond Strength in a molecule Lecture 2 * Molecular dynamics of water Lecture 3 * Monte Carlo simulations for the estimation of pair interactions * Kinetic Monte Carlo simulations for the diffusion of molecules @Ag(111) Lecture 4 * BF3 Hartree Fock calculation … text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:infrared_2018?rev=1598004913&do=diff Infrared spectroscopy with molecular dynamics In this exercise, we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:kmc2018?rev=1598004913&do=diff Kinetic Monte Carlo simulations for the diffusion of molecules on a substrate kinetic_monte_carlo.pythis link The molecule shown in the image (hexaiodo-substituted macrocycle cyclohexa-m-phenylene (CHP) ), when deposited on a noble metal substrate such as Cu(111) , Ag(111) or Au(111), at room temperature looses the I atoms and starts diffusing. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:lennard_jones_cluster_2018?rev=1598004913&do=diff 38 atom Lennard-Jones cluster (picture by Luke Abraham) Download the 1.1 exercise into your EXERCISES folder and unzip it. max@qmobile:~$ cd ; cd EXERCISES max@qmobile:~$ wget http://www.cp2k.org/_media/exercises:2018_ethz_mmm:exercise_1.1.zip max@qmobile:~$ unzip exercises:2018_ethz_mmm:exercise_1.1.zip max@qmobile:~$ cd exercise_1.1 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:mc2018?rev=1598004913&do=diff Monte Carlo simulations for the estimation of pair interactions In this exercise you will perform a MC simulation for different coverages of “sumanene” mlecules adsorbed on a Ag(111) substrate hypothesizing different possible values for the nearest neighbor energy in the molecule-molecule interaction text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:pmf?rev=1598004913&do=diff HYPATIA HYPATIA mmmstud “” [you@hypatia ~]$ mmm-init [you@hypatia ~]$ cd /mnt/scratch/YOURUSER/ [you@hypatia ~]$ cp -r /mnt/scratch/psd/exercise_12 . [you@hypatia ~]$ cd exercise_12 Reproducing a PMF calculation for adsorption of an organic molecule on KCl text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:qmmm_2018?rev=1598004913&do=diff Validation of a KCl QMMM model (exercise by Matthew Watkins, University of Lincoln, UK) In this exercise you will validate the mixed quamtum/classical model for a KCl slab. The present exercise is referring to the following paper: 10.1002/jcc.23904. * You will optimize the geometry of a KCL slab with the same arrangement as the one depicted below text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:re_2018?rev=1598004913&do=diff Replica exchange of the disordering of a cluster HYPATIA HYPATIA mmmstud “” [you@hypatia ~]$ mmm-init [you@hypatia ~]$ cd /mnt/scratch/YOURUSER/ [you@hypatia ~]$ cp -r /mnt/scratch/psd/exercise_11.1 . [you@hypatia ~]$ cd exercise_11.1 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2018_ethz_mmm:stm_2018?rev=1598004913&do=diff Simulation of STM and AFM images for two short graphene nanoribbons with different chemical termination git clone https://github.com/ltalirz/asetk pip install -e asetk git clone https://github.com/ProkopHapala/ProbeParticleModel.git cd ProbeParticleModel/ git checkout dev