Octopus software free download for DFT calculations in chemistry ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.
Read More
dft calculation example
Exciting Carbon DFT software code free download is a density-functional theory (DFT) full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods in chemistry. It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for exploring the physics of core electrons. A particular focus are excited states within many-body perturbation theory.
Read More
