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Exchange and Correlation Functionals
Contents
Index
User's Guide
Subsections
Hints and Tricks for setting up CPMD calculations
Pseudopotentials and Plane Wave Cutoff
Wavefunction Initialization
Using Vanderbilt Ultrasoft Pseudopotentials
Wavefunction Convergence
Cell Size Requirements for Isolated Systems
Choosing Supercell Dimensions and Wavefunction Cutoff in Practice
Controlling adiabaticity for CP-dynamics in practice
Choosing Time Step and the Fictitious Mass
Additional Considerations and Potential Problems
Geometry Optimization
Molecular Dynamics
Choosing the Nosé-Hoover chain thermostat parameters
Restarts
General information
Typical restart scenarios
Some special cases
TDDFT
Electronic spectra
Geometry optimizations and molecular dynamics
Perturbation Theory / Linear Response
General
&RESP section input
Response output
Phonons
Lanczos
Raman
Nuclear Magnetic Resonance
FUKUI
KPERT: kdp k-point calculations
Metadynamics
MTD Algorithm
The Shape of
V(t)
Metadynamics Keywords
The Implemented Types of CV
Other Keywords
Output files
Shooting from a Saddle
Keywords
Restricted Open-Shell Calculations
Hints on using FEMD
Lanczos Parameters
Other important FEMD parameters
The Davidson analysis and the shared electron number
Mean Free Energy Path Minimization
CPMD/Gromos QM/MM Calculations
General Overview
Input files for QM/MM CPMD
Starting a QM/MM run
Defining internal Gromos array dimensions
Defining the QM system
Files generated by the interface code
Hydrogen Capping vs. Link Atoms
What type of QM/MM calculations are available?
Gromacs/CPMD QM/MM Calculations
Technical Introduction
Compilation of Gromacs
Execution of QM/MM runs
QM/MM Examples
Post-Processing Tools and File Formats
General Tools
cpmd2cube
Fourier
Vreco_CPMD
xyz-Files
DCD Files
The TRAJECTORY File
The MOVIE File
Costas Bekas 2008-07-04
