Description:modelling of molecules and crystals, density functional theory (DFT)
Abstract:The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of Density-Functional theory) can be used. Systems periodic in 0 (molecules, 0D), 1 (polymers, 1D), 2 (slabs, 2D), and 3 dimensions (crystals, 3D) are treated on an equal footing. In each case the fundamental approximation made is the expansion of the single particle wave functions as a linear combination of Bloch functions defined in terms of local functions.