Octopus: A tool for the application of time-dependent density functional theory

Alberto Castro*, Heiko Appel, Micael Oliveira, Carlo A. Rozzi, Xavier Andrade, Florian Lorenzen, M. A.L. Marques, E. K.U. Gross, Angel Rubio

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

710 Scopus citations

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 fully periodic solids), magnetic properties (ground state properties and excitations), and to the field of quantum-mechanical transport or "molecular electronics." In this communication, we concentrate on the development of the methodology: we review the essential numerical schemes used in the code, and report on the most recent implementations, with special attention to the introduction of adaptive coordinates, to the extension of our real-space technique to tackle periodic systems, and on large-scale parallelization. More information on the code, as well as the code itself, can be found at http://www.tddft.org/programs/octopus/.

Original languageAmerican English
Pages (from-to)2465-2488
Number of pages24
JournalPhysica Status Solidi (B): Basic Research
Volume243
Issue number11
DOIs
StatePublished - Sep 2006
Externally publishedYes

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