A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball

Published: 1 March 2009| Version 1 | DOI: 10.17632/kxgk2txrgx.1
J. Brandon Keith, Jacob R. Fennick, Chad E. Junkermeier, Daniel R. Nelson, James P. Lewis


Abstract Fireball is an ab 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 can 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 ... Title of program: FireballUI Catalogue Id: AECF_v1_0 Nature of problem The set up and running of many simulations (all of the same type), from the command line, is a slow process. But most research quality codes, including the ab initio tight-binding code FIREBALL, are designed to run from the command line. The desire is to have a method for quickly and efficiently setting up and running a host of simulations. Versions of this program held in the CPC repository in Mendeley Data AECF_v1_0; FireballUI; 10.1016/j.cpc.2008.10.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Computational Physics, Computational Method