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B-BOP


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OS: UNIX, Linux, cygwin

License: Freeware, GPL

Methods: semi-empirical TB

Methods: MD, steepest decent


B-BOP (a program package for Block Bond-Order Potential method) is a program package for performing O(N) tight-binding (TB) calculations of molecules and bulks, based on block bond-order potential method within semi-empirical TB models.

For large-scale calculations, an O(N) scaling is achieved with respect to computational effort and memory size in the program codes. Currently, tight-binding parameters are available for carbon , carbon hydride , and silicon materials.
Molecular dynamics (MD) simulations for the NEV ensemble and the geometry optimization by the steepest decent (SD) method can be performed.

http://staff.aist.go.jp/t-ozaki/b-bop/b-bop.html



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