RMGDFT

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

Project Activity

See All Activity >

License

BSD License, GNU General Public License version 2.0 (GPLv2)

Follow RMGDFT

RMGDFT Web Site

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Additional Project Details

Operating Systems

Cygwin, Linux

Intended Audience

Science/Research

Programming Language

C, C++, Fortran

Related Categories

Fortran Molecular Science Software, Fortran Chemistry Software, Fortran Physics Software, C++ Molecular Science Software, C++ Chemistry Software, C++ Physics Software, C Molecular Science Software, C Chemistry Software, C Physics Software

Registered

2014-11-05

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