A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in FIREBALL
FIREBALL is an ob initio technique for fast local orbital simulations of nanotechnological. solid state, and biological systems. We have implemented a convenient interface for new users and software architects in the platform-independent Java language to access FIREBALL's unique and powerful capabilities. The graphical user interface call be run directly from a web server or from within a larger framework such as the Computational Science and Engineering Online (CSE-Online) environment or the Distributed Analysis of Neutron Scattering Experiments (DANSE) framework. We demonstrate its Else for high-throughput electronic Structure calculations and a multi-100 atom quantum molecular dynamics (MD) simulation.
fireball ab initio tight-binding gui