octopus 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.
|Tags||Scientific/Engineering Chemistry Bioinformatics Physics Visualization|
|Implementation||C Fortran Python|
Release Notes: 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.
Release Notes: Spin-unrestricted calculations for systems with non-local pseudopotentials were giving wrong numbers. For some atoms, the error was small, but there were cases for which the errors were sizeable. Wrong units were used in a part of the Vosko, Wilk, and Nusair LDA correlation functional. Parallel calculations with orbital-dependent xc functionals crashed under some circumstances. Local magnetic moments were not computed properly when running parallel in domains.