materialscloud:2018.0015/v1

Toward GW Calculations on Thousands of Atoms

Jan Wilhelm1, Dorothea Golze2, Leopold Talirz3, Jürg Hutter1, 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 authors emails: carlo.pignedoli@empa.ch
DOI10.24435/materialscloud:2018.0015/v1 [version v1]

Publication date: Sep 28, 2018

How to cite this record

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

Description

We provide the input files needed to reproduce the results of the article 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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Files

File name Size Description
files.tar
MD5md5:e56e1f75a643d8844977b953fb55c392
680.0 KiB Archive containing input files and structures for GNR calculations.
README.txt
MD5md5:0fb14fb0ce1f60c5082275e2affec1eb
643 Bytes Detailed description of files.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

Keywords

DFT MARVEL GW abinitio graphene nanoribbon scaling high performance computing CP2K

Version history:

2018.0015/v1 (version v1) [This version] Sep 28, 2018 DOI10.24435/materialscloud:2018.0015/v1