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News: active RMG development has moved to github https://github.com/RMGDFT
News: V4.1.0 released on 09/29/2020
News: V4.0.0 released on 09/01/2020 with major updates.
News: V3.0.0 released on 06/09/2018 with major updates.
News: V2.2.2 released on 10/14/2017 with minor bug fixes.
News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon.
News: V2.1 with many improvements released on 07/15/2016. Sources and binaries are available.
RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted.
Features
- Ab initio self consistent electronic structure code based on density functional theory
- Gamma and k-point calculations, spin polarization
- Runs on Linux/Unix, Windows and Mac
- Highly scalable to thousands of nodes and hundreds of thousands of CPU cores
- GPU accelerated: supports thousands of GPU-containing nodes with multiple GPU's per node
- Optional Openbabel support for importing atomic structures
- Supports both ultrasoft and norm conserving pseudopotentials
- Wide choice of DFT functionals including van der Waals via vdW-DF
- Hellman-Feynman forces, structure optimization and molecular dynamics
- DFT+U, hybrid functionals, spin-orbital coupling, stress tensor
- To be released: optimally localized orbitals, quantum transport via self-consistent non-equilibrium Green’s function (NEGF) formalism