octopus TDDFT 2.0.1 review

octopus project is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types.

License: GPL (GNU General Public License) File size: 2715K Developer: Octopus developer team

0

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:
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.