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HPC Module: Octopus

Synopsis

Sets up the environment for Octopus, a TDDFT simulation code.

About This Software
Official Site https://octopus-code.org/documentation/15/
Tags TDDFT

Installed Versions

Version Install Date Default?
15.0 2024-11-19

Description

This module sets up the environment for Octopus, a powerful and versatile code for simulating the dynamics of electrons and nuclei using time-dependent density functional theory (TDDFT). Octopus is designed to perform quantum mechanical simulations of systems with electrons and nuclei, providing insights into their dynamic behavior under various conditions.

Octopus can handle a wide range of systems, from isolated atoms and molecules to complex periodic solids and nanostructures. It supports various types of simulations, including ground-state calculations, excited-state dynamics, and response properties. The code is highly parallelized, making it suitable for running on modern high-performance computing (HPC) systems.

For more information on Octopus, visit the official documentation at: https://octopus-code.org/wiki/Documentation

Citation(s)

If you use Octopus in your research, please cite:

  • N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, et al., "Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems," The Journal of Chemical Physics, 152, 124119 (2020).

  • X. Andrade, D. A. Strubbe, U. De Giovannini, et al., "Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems," Physical Chemistry Chemical Physics, 17, 31371-31396 (2015).

  • A. Castro, H. Appel, M. Oliveira, et al., "Octopus: a tool for the application of time-dependent density functional theory," Phys. Stat. Sol. B, 243, 2465-2488 (2006).

  • M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, "Octopus: a first-principles tool for excited electron-ion dynamics," Comput. Phys. Commun., 151, 60-78 (2003).

  • If you use the exciton wavefunction (TDTDM) part of the code: J. R. Williams, N. Tancogne-Dejean, C. A. Ullrich, "Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory," Journal of Chemical Theory and Computation, 17, 1795 (2021).

  • If you use the TDDFT+U part of the code: N. Tancogne-Dejean, M. J. T. Oliveira, A. Rubio, "Self-consistent DFT+U method for real-space time-dependent density functional theory calculations," Phys. Rev. B, 96, 245133 (2017). For a complete list of references and more detailed citation guidelines, you can visit the Octopus citation page at: https://www.octopus-code.org/documentation/main/citing_octopus/.

Category

Library Programming Software SysAdmin