Ab-initio total-energy calculations are a powerful tool to describe and analyze precisely equilibrium as well as non-equilibrium properties of a broad class of materials. The FHI96MD program is an efficient code to perform molecular dynamics simulations and total-energy calculations for molecules, perfect crystals, defects, surfaces, interfaces and dislocations in crystals for materials as different as semiconductors, simple and transition metals, insulators, etc. The program employs density-functional theory, first-principles pseudopotentials, and a plane-wave basis set. It has been specifically designed for large systems by optimizing memory usage and speed.
The complete program including examples, sources, and makefiles is available on our ftp server theo21.rz-berlin.mpg.de/ pub/physics/fhi96md/ as :
fhi96md.tar (plain tar file) 2.45 Mbyte fhi96md.tar.Z (compressed tar file) 0.88 Mbyte fhi96md.tar.gz (gzip'ed tar file) 0.61 MbyteThe Installation Guide is available in PostScript, formatted for A4 and US Letter paper. It is also available online in HTML.
The most detailed description of the input and output files can be found in the Installation Guide (in postscript). A more detailed description for the following program features is available:
Some ideas about the applicability of the method can be found in the following references .
Jörg Neugebauer