Toward GW Calculations on Thousands of Atoms

Authors: Jan Wilhelm1, Jürg Hutter1, Dorothea Golze2, Leopold Talirz3, Carlo Antonio Pignedoli4*

  1. Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland
  2. COMP/Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland
  3. Laboratory of Molecular Simulation, École Polytechnique Fédérale de Lausanne, Rue de l’Industrie 17, CH-1951 Sion, Switzerland and Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne, Station 9, CH-1015 Lausanne, Switzerland
  4. Swiss Federal Laboratories for Materials Science and Technology (Empa), Überlandstrasse 129, CH-8600 Dübendorf, Switzerland
  • Corresponding author email: carlo.pignedoli@empa.ch

(version: v1, submitted on: 28 September 2018)

How to cite this entry

DOI10.24435/materialscloud:2018.0015/v1

Jan Wilhelm, Jürg Hutter, Dorothea Golze, Leopold Talirz, Carlo Antonio Pignedoli, Toward GW Calculations on Thousands of Atoms, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0015/v1.

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Toward GW Calculations on Thousands of Atoms
J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli
J. Phys. Chem. Lett. 9, 306–312 (2018) DOI:10.1021/acs.jpclett.7b02740

The GW approximation of many-body perturbation theory is an accurate method
for computing electron addition and removal energies of molecules and solids.
In a canonical implementation, however, its computational cost is in the
system size N, which prohibits its application to many systems of interest.
We present a full-frequency GW algorithm in a Gaussian-type basis,
whose computational cost scales with N2 to N3.
The implementation is optimized for massively parallel execution on
state-of-the-art supercomputers and is suitable for nanostructures and molecules in the gas,
liquid or condensed phase, using either pseudopotentials or all electrons.
We validate the accuracy of the algorithm on the GW100 molecular test set,
finding mean absolute deviations of 35 meV for ionization potentials and 27 meV
for electron affinities. Furthermore, we study the length-dependence of quasiparticle
energies in armchair graphene nanoribbons of up to 1734 atoms in size, and compute the
local density of states across a nanoscale heterojunction.

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Keywords

DFT MARVEL GW abinitio graphene nanoribbon scaling high performance computing CP2K

Version history

28 September 2018 [This version]