Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within 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. For optimal execution perfomance Octopus is parallelized using MPI and OpenMP and can scale to tens of thousands of processors. It also has support for graphical processing units (GPUs) through OpenCL. Octopus is free software, released under the GPL license, so you are free to download it, use it and modify it.

References in zbMATH (referenced in 22 articles )

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  1. Gao, Yijin; Mayfield, Jay; Bao, Gang; Liu, Di; Luo, Songting: An asymptotic Green’s function method for time-dependent Schrödinger equations with application to Kohn-Sham equations (2022)
  2. Ciaramella, G.; Sprengel, M.; Borzi, A.: A theoretical investigation of time-dependent Kohn-Sham equations: new proofs (2021)
  3. Gao, Bin; Liu, Xin; Yuan, Ya-Xiang: Parallelizable algorithms for optimization problems with orthogonality constraints (2019)
  4. Shen, Yedan; Kuang, Yang; Hu, Guanghui: An asymptotics-based adaptive finite element method for Kohn-Sham equation (2019)
  5. Sprengel, M.; Ciaramella, G.; Borzì, A.: Investigation of optimal control problems governed by a time-dependent Kohn-Sham model (2018)
  6. Susi Lehtola; Conrad Steigemann; Micael J.T. Oliveira; Miguel A.L. Marques: Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018) not zbMATH
  7. Ghosh, Swarnava; Suryanarayana, Phanish: SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems (2017)
  8. Sprengel, Martin; Ciaramella, Gabriele; Borzì, Alfio: A theoretical investigation of time-dependent Kohn-Sham equations (2017)
  9. Bao, Gang; Liu, Di; Luo, Songting: Multiscale modeling and computation of optically manipulated nano devices (2016)
  10. Argüelles Delgado, Carlos A.; Salvado, Jordi; Weaver, Christopher N.: A simple quantum integro-differential solver (SQuIDS) (2015)
  11. Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.: A spectral scheme for Kohn-Sham density functional theory of clusters (2015)
  12. Bao, Gang; Hu, Guanghui; Liu, Di: Real-time adaptive finite element solution of time-dependent Kohn-Sham equation (2015)
  13. Zhang, Bin; Yuan, Jianmin; Zhao, Zengxiu: DMTDHF: a full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields (2015)
  14. de la Cruz, Raúl; Araya-Polo, Mauricio: Algorithm 942: Semi-stencil (2014)
  15. Helin, T.; Yudytskiy, M.: Wavelet methods in multi-conjugate adaptive optics (2013)
  16. Motamarri, P.; Nowak, M. R.; Leiter, K.; Knap, J.; Gavini, V.: Higher-order adaptive finite-element methods for Kohn-Sham density functional theory (2013)
  17. Bao, Gang; Hu, Guanghui; Liu, Di: An (h)-adaptive finite element solver for the calculations of the electronic structures (2012)
  18. Soba, Alejandro; Bea, Edgar Alejandro; Houzeaux, Guillaume; Calmet, Hadrien; Cela, José María: Real-space density functional theory and time dependent density functional theory using finite/infinite element methods (2012)
  19. Son, Sang-Kil: Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids (2011)
  20. Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael: A mesh-free convex approximation scheme for Kohn-sham density functional theory (2011)

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