The Amsterdam Density Functional (ADF) package is software for first-principles electronic structure calculations. ADF is used by academic and industrial researchers worldwide in such diverse fields as pharmacochemistry and materials science. ADF is based on Density Functional Theory (DFT), which has dominated quantum chemistry applications since the early 1990s. DFT gives superior accuracy to Hartree-Fock theory and semi-empirical approaches.
CASTEP is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules. CASTEP can give information about total energies, forces and stresses on an atomic system, as well as calculating optimum geometries, band structures, optical spectra, phonon spectra and much more. It can also perform molecular dynamics simulations.
CPMD is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Its first version was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello codes.
DoD Planewave is a general purpose scalable planewave basis density functional code developed as part of the CHSSI program of the DoD HPCMO. The code treats insulators, semiconductors, metals and magnetic materials, with general symmetry. The zone sampling may be done with the Gamma point only, with special k-points or with general user specified k-points.
FHI98md is an efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set. For exchange and correlation both the local density and generalized gradient approximations are implemented. The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers.
NRMOL is an implementation of the Density-Functional formalism for clusters and molecules. It supports: Expansion of the electronic Kohn-Sham orbitals (wavefunctions) in a Gaussian basis set, local and gradient-corrected density functionals supported, analytical solution of the poisson equation, and more.
The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. In DFT the local (spin) density approximation (LDA) or the improved version of the generalized gradient approximation (GGA) can be used. WIEN2k is an all-electron scheme including relativistic effects and has many features.