octopus project is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types.
Electrons are describe quantum-mechanically within the 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.
What's New in This Release:
· The complex executable is gone, and all the work is done by the normal (a.k.a. real) executable.
· The type of the wavefunctions is selected automatically according to the input file.
· Dynamical polarizabities are calculated using linear response theory.
· Basic support for full potential all electron species.
· The texinfo documentation has been obsoleted and replaced by an online wiki based documentation.