BigDFT suite software free download is a fast, precise, and flexible DFT code for ab-initio atomistic simulation in computational Chemistry. BigDFT is an electronic parallel DFT (GPL license) structured electronic code using a wavelet-based array.
BigDFT software for innovative research of materials and macro-molecular systems at the nanoscale. BigDFT suite implements density functional theory (DFT) by solving the Kohn–Sham equations describing the electrons in a material expanded in a Daubechies wavelet basis set and using a self-consistent direct minimization or Davidson diagonalisation methods to determine the energy minimum. Computational efficiency is achieved through the use of fast short convolutions and pseudopotentials to describe core electrons. In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out.
