******** Fireball ******** FIREBALL is a local-orbital DFT implementation of molecular dynamics. The method allows for the simulation and calculation of very large supercells of thousands of atoms or very long MD simulations with ease. .. * `Open course `_ (guest access, tutorials, static executables, etc … ) * `Source code (GPLv3) `_ : git clone https://github.com/fireball-QMD/progs * `Wiki `_ * `Mulliken-dipole Charges `_ * `Fireball parameters `_ The recommended way to cite fireball: * **Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism**. *James P. Lewis , Pavel Jelínek, José Ortega, Alexander A. Demkov, Daniel G. Trabada, Barry Haycock , Hao Wang, Gary Adams, John K. Tomfohr , Enrique Abad, Hong Wang, and David A. Drabold.* **Phys. Status Solidi B** 248, No. 9, 1989-2007 (2011) / `DOI 10.1002/pssb.201147259 `_ Complete basis (Wave function, pseudopotentials and interactions) ----------------------------------------------------------------- `How to make the interactions using create `_? From here you can download some interactions: * `download Fdata for HCNOS (Biology) `_ * `download Fdata extended for HCNOS (Biology) `_ Wave function and pseudopotentials ---------------------------------- `How to make a wave function using begin `_? From here you can download some tested waves functions and pseudopotentials : .. include:: tabla.rst .. .. toctree:: :maxdepth: 1 tabla.rst Fireball Committee ------------------ * `James P. Lewis `_, Chinese Academy of Sciences, Taiyuan, China * `Jose Ortega `_, Universidad de Madrid, Madrid, Spain * `Pavel Jelinek `_, Institute of Physics of the Czech Academy of Sciences, Praga, Czech Republic * `Jesús I. Mendieta Moreno `_, Instituto de Ciencias de Materiales de Madrid (CSIC), Madrid, Spain