Features

FIREBALL’s features include:

• The calculation is very efficient. 1000+ atoms can be calculated on laptop, and with the increase of the number of atoms, the calculation time can reach a linear scale, which is about 1~2 orders of magnitude faster than the commonly used Gaussian, Vasp, etc. The use of pseudopotential and real space local numerical basis sets is a key technology to achieve efficient calculations.

• Rich functions. Support clusters and crystal systems, based on DFT method, support LDA, GGA functional; Structural optimization, molecular dynamics simulation (AIMD), transition state calculation, etc. Support excited state calculation, can be used for excited state molecular dynamics simulation; Calculate energy gaps, energy bands, DOS, phonon spectra, etc.; Molecular orbital analysis, charge analysis, etc.;

• Wide range of applications. At present, FIREBALL has been successfully applied to a number of catalytic and material, biological and organic systems; Heterogeneous catalyst material system: transition metal catalysts, carbide and oxide catalysts, molecular sieves, etc.; Semiconductor materials: TiO2, GaN, etc.; Biomolecular system: protein molecules, DNA molecules, etc.; organic molecules, chemical reactions, etc.; calculation of metal and other clusters;

• Rich interfaces. Support a variety of analysis processing and visualization software; Support ASE, Multiwfn and other platform software, etc.