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.

• 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 :

Database of wave function and pseudopotentials

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

Ga

Ge

As

Se

Br

Kr

Rb

Sr

Y

Zr

Nb

Mo

Tc

Ru

Rh

Pd

Ag

Cd

In

Sn

Sb

Te

I

Xe

Cs

Ba

Hf

Ta

W

Re

Os

Ir

Pt

Au

Hg

Tl

Pb

Bi

Po

At

Rn

Fr

Ra

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