Summary

• TBMD development by Florian Kirchhoff (main author) and Jeongnim Kim

• PoomaMD (?/1998 - June/2001) : Implemented molecular dynamics simulations algorithms using classical and tight-binding potentials. Other features include Parallel replica method and Nudged Elastic Band method with all the potentials available. Used base components provided by Parallel Object-Oriented Methods and Applications (POOMA, http://www.codesourcery.com/pooma/pooma ) and Blitz http://www.oonumerics.org/blitz libaries.

• ohmms (July/2001 - ): Improves the exisiting design and new components are introduced for full Density Functional Theory calculations for materials simulations. OhmmsPETE package is developed based on Portable Expression Tempate (PETE, http://www.codesourcery.com/pooma/pete) included in src/PETE directory as a compact alternative to Pooma and Blitz libraries. The focus of re-design is to make low-level classes work with OpenMP as well as MPI, while maintaining the physical abstrations for materials simulations and user interfaces of the earlier version. Portability is also of main concern. ohmms can be compiled with ANSI standard comfirming C++ compilers, such as g++, KCC and SGI-CC.

Jeongnim Kim

Other contributing authors and their main contributions are:

• Florian Kirchhoff, TBMD used for debugging and testing

• Lars E Jonsson, TB potentials and OpenMP

• Seungwon Lee, TB potentials and OpenMP

• David Richie, MRA library, special IO engines

• Richard Hennig, EAM potentials

• Dallas Trinkle, TB potential