Contents

• About CPMD
  • Introduction
    • Capabilities
    • Citation
    • Contributions
    • Mailing list
    • Important constants and conversion factors
    • About this manual
    • Recommendations for further reading
    • Original Literature
    • CPMD Development History
    • CPMD License
  
  
• Installing and Running CPMD
  • Installation
    • Prerequisites
    • Compiling CPMD
    • Running CPMD
    • CPMD on Parallel Computers
  
  
• Tutorial
  • Introduction
    • Prerequisites
    • Pseudopotential Files
  • The Basics: Running CPMD, Input and Outputs
    • Wavefunction Optimization
    • Choosing the Plane Wave Cutoff
    • Geometry Optimization
    • Car-Parrinello Molecular Dynamics
  • Some Commented CPMD Job Examples
    • Electron Structure and Wavefunction Properties
    • Vibrational Spectra
    • Path-Integral MD
    • Further Job Types
  
  
• Theory
  • Molecular Dynamics and ab initio Molecular dynamics
    • Equations of Motion
    • Microcanonical Ensemble
    • Numerical Integration
    • Extended System Approach
    • Ab initio Molecular Dynamics
    • Born-Oppenheimer Molecular Dynamics
    • Car-Parrinello Molecular Dynamics
    • Comparing BOMD and CPMD
  • Calculating the Electronic Structure from Pseudopotentials and Plane Waves
    • Unit Cell and Plane Wave Basis
    • Kinetic Energy and Local Potentials
    • Electrostatic Energy
    • Exchange and Correlation Energy
    • Car-Parrinello Equations
    • Metals; Free Energy Functional
    • Charged Systems
    • Position Operator in Periodic Systems
    • Dipole Moments and IR Spectra
    • Localized Orbitals, Wannier Functions
    • Pseudopotentials
    • Why Pseudopotentials ?
    • Norm-Conserving Pseudopotentials
    • Pseudopotentials in the Plane Wave Basis
    • Dual-Space Gaussian (Goedecker-Teter-Hutter) Pseudopotentials
    • Example: Pseudopotentials for Oxygen
    • Non-linear Core Correction
  • Implementation
    • Total Energy and Gradients
    • Fast Fourier Transforms
    • Density and Force Calculations in Practice
    • Saving Computer Time
    • Exchange and Correlation Functionals
  
  
• User's Guide
  • Hints and Tricks for setting up CPMD calculations
    • Pseudopotentials and Plane Wave Cutoff
    • Wavefunction Initialization
    • Wavefunction Convergence
    • Cell Size Requirements for Isolated Systems
    • Controlling adiabaticity for CP-dynamics in practice
    • Geometry Optimization
    • Molecular Dynamics
    • Restarts
    • TDDFT
    • Perturbation Theory / Linear Response
    • Metadynamics
    • Restricted Open-Shell Calculations
    • Hints on using the Free Energy Functional (FEMD)
    • The Davidson analysis and the shared electron number
    • Mean Free Energy Path Minimization
    • CPMD/Gromos QM/MM Calculations
    • Gromacs/CPMD QM/MM Calculations
  • Post-Processing Tools and File Formats
    • General Tools
    • cpmd2cube
    • Fourier
    • Vreco_CPMD
    • xyz-Files
    • DCD Files
    • The TRAJECTORY File
    • The MOVIE File
  
  
• Reference Manual
  • Input File Reference
    • Basic rules
    • Input Sections
    • List of Keywords by Sections
    • Alphabetic List of Keywords
    • Further details of the input
    • List of keywords for Gromos/AmberFF QM/MM
  • Output File Reference
  
  
• F.A.Q.
  • Questions and Answers
    • How to Report Problems
    • Explanation of Warnings and Error Messages
    • Pseudopotentials
    • File Formats and Interpretation of Data
    • Input Parameter Values
  
  
• Bibliography
• Index