Everything about CP2K
Quantum chemistry and physics software
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method. Wikipedia →
🧠Start here: a 6-step reading path
- Read the overview: CP2KA 5-minute orientation
- Skim a recent paper: Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementationInfluential work since 2022
- Pick up a classic book: The Magician's NephewThe most-reprinted book on the subject
- Read the landmark paper: CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculationsCited 4,478 times
- Go sideways: Car–Parrinello molecular dynamicsA closely related topic
- Go sideways: MetadynamicsA closely related topic
đź“– Definitions
No dictionary entry for this exact phrase.
🗂️ The subject at a glance
🏆 Landmark papers (most cited)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
cp2k: atomistic simulations of condensed matter systems
Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
The CP2K Program Package Made Simple
Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package
Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs
🆕 Influential since 2022
Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
đź“š Books worth reading
The Magician's NephewC. S. Lewis · 1955
Go Math! + 1 Year Digital Access CodeHoughton Mifflin Harcourt · 2015- 📕SeastalkerInfocom · 1984
- 📕A test of the [delta]S=[delta]Q and /[delta]I/=1/2 rules and CP invariance in K decayPeter Ernst Schmidt · 1967
- 📕Apprendre à écrire les Lettres de l'alphabet de a à Z FrançaisRenée Gagnon · 2019
- 📕Apprendre à écrire les Lettres de l'alphabet de a à Z Français NéerlandaisRenée Gagnon · 2019
- 📕Apprendre à écrire les Lettres de l'alphabet de a à Z Français VietnamienRenée Gagnon · 2019
- 📕Apprendre à écrire les Lettres de l'alphabet de a à Z Français GrecRenée Gagnon · 2019
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
đź”— Related topics
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