octopus: a tool for the application of time‐dependent density functional theory

Abstract We report on the background, current status, and current lines of development of the octopus project. This program materializes the main equations of density‐functional theory in the ground state, and of time‐dependent density‐functional theory for dynamical effects. The focus is nowadays placed on the optical (i.e. electronic) linear response properties of nanostructures and biomolecules, and on the non‐linear response to high‐intensity fields of finite systems, with particular attention to the coupled ionic‐electronic motion (i.e. photo‐chemical processes). In addition, we are currently extending the code to the treatment of periodic systems (both to one‐dimensional chains, two‐dimensional slabs, or…

• DF
  Deutsche Forschungsgemeinschaft
• BS
  Barcelona Supercomputing Center