https://www.cp2k.org/ 2026-05-01T17:19:59+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2022-11-01T12:44:28+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:aimd?rev=1667306668&do=diff Ab-initio molecular dynamics Introduction Finite temperature molecular dynamics simulation methods that are driven by the forces obtained “on-the-fly” with an electronic structure theory such as density functional theory are so-called ab-initio molecular dynamics (AIMD). With the pioneering contributions of Roberto Car and Michele Parrinello, the field of AIMD started and became a landmark of computational science. The \begin{equation} {\displaystyle M_{I}{\ddot {\mathbf {R} }}_{I}=-\nabla _{I… text/html 2023-01-17T20:39:30+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:bs?rev=1673987970&do=diff Band structure of WO$_3$ Lattice In this exercise, we will carry out band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference DOS and band structure you can find in this paper GGA To get the band structure for , only a few changes are required compared to the previous example for $\Gamma$$M$$K$$a$$\Gamma$$X$$M$$R$$\Gamma$$X$$M$$\Gamma$$R$$M$$MATLAB$$GNUPLOT$ text/html 2023-12-04T13:49:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:chg?rev=1701697793&do=diff Charge density difference analysis takes the difference between charge densities of the system of interest and a reference one and plots charge redistribution due to chemical bonds. $\Delta \rho = \rho_{AB} - \rho_{A} - \rho_{B}$ where $\rho_{AB}$ is the total charge (or electron) density of the whole system, $\rho_{A}, \rho_{B}$$\Delta \rho (t-t_0) = \rho(t) - \rho(t_0)$$\rho(t)$$t$$\rho(t_0)$ text/html 2022-09-08T12:46:12+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:code_structure?rev=1662641172&do=diff The input of CP2K is well-organized using the following structure. One can follow the CP2K Manual to tailor the input. Each section is initialized by &SECTION and closed by &END SECTION. Within a SECTION, one has the freedom to give the PARAMETER to the KEYWORD text/html 2022-10-31T17:28:24+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:ensemble?rev=1667237304&do=diff Ensembles (Lennard-Jones liquids) In this exercise, you will simulate a fluid of monoatomic particles that interact with a Lennard-Jones potential. The method to be used is molecular dynamics (MD) with periodic boundary conditions using CP2K. The aim is to explore the method, calculate the radial distribution function $g(r)$$U(x)=4\epsilon \left [\left ( \frac{\sigma }{r_{ij}} \right )^{12}- \left ( \frac{\sigma }{r_{ij}} \right )^{6} \right ]$$\epsilon$$\sigma$$r_{ij}$$r_{ij}$$\sigma$$g(r)$$\… text/html 2022-11-14T14:02:10+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:eos?rev=1668434530&do=diff Lattice constant optimization The actual energy -- and therefore also the stress tensor -- depends on many parameters, like the selected functional. This means that geometrical parameters like the lattice constant may also vary and therefore need to be optimized first when building a new geometry. While this could be done using CP2K's $E_0$$V_0$$B_0$$B_1$\begin{align*} E(V) = E_0 + \frac{9 V_0 B_0}{16} \Bigg\{ \left[ \left(\frac{V_0}{V}\right)^{2/3} - 1 \right]^3 B_1 \; + \left[ \left(\fr… text/html 2024-02-22T12:00:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:geo_opt?rev=1708603237&do=diff Geometry Optimization Introduction Geometry optimization is a process of changing the system's geometry (the nuclear coordinates and potentially the lattice vectors) to minimize the total energy of the systems. Potential energy surface describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. $\frac{dE}{dr} = 0 $$\frac{d^2E}{dr^2} > 0 $$f = -\frac{dE}{dr}$$\frac{d^2E}{dr^2}$$G = E_{DFT} + ZPE - TS$ text/html 2022-09-08T15:40:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:i-pi?rev=1662651617&do=diff This a short tutorial on how to run I-PI with CP2K. i-PI is a Python interface for ab initio path integral molecular dynamics simulations. i-PI is composed of a Python server (i-pi itself, that does not need to be compiled but only requires a relatively recent version of Python and Numpy) that propagates the (path integral) dynamics of the nuclei, and of an external code that acts as a client and computes the electronic energy and forces. text/html 2025-06-19T09:23:51+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:index?rev=1750325031&do=diff Exercises The following exercises are maintained by Jinggang Lan (jinggang.lan@suat-sz.edu.cn). * Code Structure * Useful Tools * Reading Lists Stationary Point Optimization * Geometry Optimization * Transition State Optimization via Nudged Elastic Band (NEB) Method * Equation of States (EOS) Calculations of Properties * Density of States * Band Structure * Workfunction * Charge Density Difference * Vibrational Analysis Molecular Dynamics * E… text/html 2022-11-14T13:33:38+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:lr-tddft?rev=1668432818&do=diff This is a copy from How to run a XAS LR-TDDFT calculation , written by Augustin Bussy. The details of the method can be found in Physical Chemistry Chemical Physics, 2021, DOI: 10.1039/D0CP06164F. Please cite this paper if you were to use the XAS_TDP method for the work you publish. How to run XAS LR-TDDFT calculations This is a short tutorial on how to run near-edge X-ray absorption spectroscopy calculations using linear-response TDDFT. The method is implemented in CP2K under the \begin{equ… text/html 2024-06-18T10:51:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:mtd?rev=1718707893&do=diff Metadynamics Introduction Metadynamics is a method that allows the acceleration of rare events and estimation of the free energy of a system undergoing conformational transitions. In the following exercise, we will explore the dynamic equilibrium between formic acid and water molecules at the rutile (110) TiO$_2$$_2$$^+$$^-$$_0$$_{O-Ti} = \frac{1}{N_O} \sum_{i O} \sum_{j Ti} \frac{1-(\frac{r_{ij}}{R_0})^{NN}}{1-(\frac{r_{ij}}{R_0})^{ND}}$$_{CV}$$_{CV}$ text/html 2022-09-08T21:16:47+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:neb?rev=1662671807&do=diff Nudged elastic band Regtest see: cp2k/tests/NEB/ Manual see: %MOTION%BAND Reference: J. Chem. Phys. 113, 9978 (2000) for IT-NEB; J. Chem. Phys. 113, 9901 (2000) for CI-NEB Introduction Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between reactant and prodcut. The commonly-used algorithms include $\frac{dE}{dr} = 0 $$\frac{d^2E}{dr^2} < 0 $$S_N2$$$ \text{Cl}^- + \text{CH}_3\text{Cl} \longleftrightarrow \text{Cl}\text… text/html 2022-09-08T15:29:09+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:pdos?rev=1662650949&do=diff Projected density of states for WO$_3$ In this exercise, we will carry out Density Of States(DOS) and band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference DOS and band structure you can find in this paper Getting the PDOS $\Gamma$$\sigma$$\sigma$$E_h$$_2p$$_5d$$_3$$s$$p_x$$\sigma$$width$ text/html 2025-12-29T04:44:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:reading_list?rev=1766983463&do=diff Books * Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo * Molecular Electronic-Structure Theory, Trygve Helgaker, Poul Jørgensen, and Jeppe Olsen * Electronic Structure: Basic Theory and Practical Methods, Richard M. Martin text/html 2025-06-19T02:54:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:sgcp?rev=1750301673&do=diff In this exercise, you will perform ab initio molecular dynamics using Second Generation Car-Parrinello (SGCP) molecular dynamics. Please cite Phys. Rev. Lett. 98, 066401 , if you use this method. Published work using SGCP method: J. Phys. Chem. C 2018, 122, 42, 24068–24076 J. Phys. Chem. Lett. 2020, 11, 9, 3724–3730 1. Introduction Second Generation CPMD (2ndG \[ C_p(t_n) = \sum_{m=1}^{K} (-1)^{m+1} \cdot m \cdot B_m \cdot P_S(t_{n-m}) \]\( B_m \)\( P_S \)\( S \)\[ C(t_n) = \omega \cdot… text/html 2023-12-04T13:30:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:useful_tools?rev=1701696655&do=diff Crystal structures database * Bilbao Crystallographic Server : <http://www.cryst.ehu.es/> * Crystallography Open Database : <http://www.crystallography.net/cod/search.html> * Material Project: <https://materialsproject.org/> Basis set database * Basis Set Exchange: <https://www.basissetexchange.org/> Modeling Software * Avogadro : <https://avogadro.cc/> * VESTA : <http://jp-minerals.org/vesta/en/> * VMD : <http://www.ks.uiuc.edu/Research/vmd/> Useful Tutorial text/html 2022-09-08T14:47:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:vib?rev=1662648479&do=diff Vibrational Analysis text/html 2022-10-31T18:12:19+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:common:wf?rev=1667239939&do=diff The work function is the minimum thermodynamic work needed to remove an electron from a solid (or surface) to a point in the vacuum. The work function is not a characteristic of a bulk material, but rather a property of the surface of the material. $W = -e\phi - E_f$$\phi$$E_f$