There has been a long-term effort to describe electronic excitations with higher accuracy than possible with band-theory methods such as Hartree-Fock or Density Functional Theory (DFT). An existing and appropriate framework for improvement is the GW approximation (L. Hedin, Phys. Rev. 139, 1965) which incorporates important non-local and dynamical electronic screening and interaction effects but is, at present, too computationally expensive for routine use in large-scale molecular and materials simulations. OpenAtom is an open source massively parallel ab initio density functional software package based on plane waves and pseudopotentials (http://charm.cs.uiuc.edu/OpenAtom/) that takes advantage of the Charm++ parallel framework. It is a three-way collaboration funded by the NSF (SI2-SSI grant ACI-1339804), between Yale (Ismail-Beigi), IBM T. J. Watson (Glenn Martyna) and the University of Illinois at Urbana Champaign (Laxmikant Kale). I will describe the project, its parallelization philosophy, current algorithms, and the present status of GW within OpenAtom.

Highly parallel and large scale GW calculations within the OpenAtom software

255th National Meeting (2018)

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