Scalable GW software for quasiparticle properties using OpenAtom

Abstract

The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the applications of the GW method to large systems require supercomputers and highly parallelized software to overcome the high computational complexity of the method scaling as $O(N^4)$. Here, we develop efficient massively-parallel GW software for the plane-wave basis set by revisiting the standard GW formulae in order to discern the optimal approaches for each phase of the GW calculation for massively parallel computation. These best numerical practices are implemented into the OpenAtom software which is written on top of charm++ parallel framework. We then evaluate the performance of our new software using range of system sizes. Our GW software shows significantly improved parallel scaling compared to publically available GW software on the Mira and Blue Waters supercomputers, two of largest most powerful platforms in the world.

arXiv comment48 pages, 10 figures

References in corpus (14)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The GW method
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• An exact Coulomb cutoff technique for supercell calculations
• Truncation of Periodic Image Interactions for Confined Systems
• GW quasi-particle spectra from occupied states only
• Cubic scaling $GW$: towards fast quasiparticle calculations
• Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach
• GW method with the self-consistent Sternheimer equation
• An O(N^3) implementation of Hedin's GW approximation for molecules
• Towards Fully Converged GW Calculations for Large Systems
• Enhanced Static Approximation to the Electron Self-Energy Operator for Efficient Calculation of Quasiparticle Energies
• Complex time, shredded propagator method for large-scale GW calculations
• Imaginary time, shredded propagator method for large-scale GW calculations

Cited by in corpus (6)

• Systematic beyond-DFT study of binary transition metal oxides
• Low-scaling $GW$ with benchmark accuracy and application to phosphorene nanosheets
• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• Complex time, shredded propagator method for large-scale GW calculations
• Imaginary time, shredded propagator method for large-scale GW calculations
• All electron GW with linearized augmented plane waves for metals and semiconductors