NOTE: Direct access to these pages is restricted to machines with IP-numbers that have been assigned to the Theoretical Chemistry. Access from other hosts is password protected. Additionally some pages are password protected for all accesses.
- Access to the various CPMD versions:
- The local versions (sources, binaries and utilities) can be found in the ~cpmd/ directory tree.
- The current version of the CPMD source code in HTML format is also available.
- The "official" manual for CPMD
- The review "Ab Initio Molecular Dynamics: Theory and Implementation" by D. Marx and J. Hutter.
- The review "Ab Initio Molecular Dynamics and Ab Initio Path Integrals" by M. E. Tuckerman
- Some notes on internal workings of CPMD by J. Hutter:
- Beyond Fortran77: Pointers, Dynamic Memory Allocation, Efficient Programming with BLAS
- Optimization Techniques: Newton Method, Conjugate Gradients, DIIS Simulated Annealing
- Total energy calculation with plane wave basis sets
- Calculation of forces, Kohn-Sham energies, Isolated systems
- Ab initio Molecular Dynamics
- Fast Fourier transforms in CPMD
- Vanderbilt ultrasoft pseudopotentials
- Link to the public CPMD web pages and its mailing list
[Advice: do NOT download and use this CPMD version!] - CPMD beginner's tutorial
- CPMD Water Exercise
- CPMD vs Linux: Axel's (mostly outdated) notes on compiling and using CPMD on Linux machines CPMD vs Linux: Axel's alte Notizen über CPMD auf Linux Maschinen (outdated)
- VMD visualization tutorial for CPMD data
- Vanderbilt Ultrasoft Pseudopotential Data Base and Generation Program
- Valuable infos about the Electron Localization Function ELF
- Valuable infos about Wannier Localization and Functions
- Papers related to CPMD and its options
- Linear Scaling Geometry Optimizer (transition states, vibrational analysis)
