RMG – An Open Source Electronic Structure Code for Multi-Petaflops Calculations

Density functional theory provides an accurate but computationally demanding framework for studying the properties of a broad range of problems. RMG is an open source package that solves the Kohn-Sham equations that arise from the DFT formalism using real-space grids, multigrid pre-conditioning, and subspace diagonalization. RMG is well suited for petascale level calculations and makes efficient use of GPU accelerators on platforms that support them. It is cross platform and runs on Linux, Windows and MacIntosh systems as well as clusters and supercomputers. Applications range from semiconductors to biological systems. RMG provides support for a variety of exchange correlation functionals including Van der Waals interactions via vdW-df. The base code uses delocalized orbitals but a localized orbital variant is also available. It is used for quantum transport calculations via the non-equilibrium Green’s function formalism, by which self-consistent calculations for over 10,000 atoms have been performed.